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3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}-1H-pyrazol-4-amine hydrochloride

3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}-1H-pyrazol-4-amine hydrochloride

CAS: 1431964-81-6

Formula: C10H15ClN6

SMILES: Cl.NC1=CNN=C1C1=NN=C2CCCCCN12

IUPAC: 3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}-1H-pyrazol-4-amine hydrochloride

InChI: InChI=1S/C10H14N6.ClH/c11-7-6-12-14-9(7)10-15-13-8-4-2-1-3-5-16(8)10;/h6H,1-5,11H2,(H,12,14);1H

Composition: C (47.15%), H (5.94%), Cl (13.92%), N (32.99%)

Molar Mass: 254.72

Atom Count: 32

Heavy Atom Count: 17

Properties
Properties
Common Names N/A
Aromatic Ring Count 2
Asymmetric Atom Count 0
Exact Mass 254.1046722
Formal Charge 0
FSP3 0.5
Hetero Ring Count 3
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 2
InChIKey FLGWHDQOOQSUAP-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 73.78
Topological Polar Surface Area 85.41
Polarizability 22.82
Ring Count 3
Rotatable Bond Count 1

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Crea-Chim UAB
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