4,7-diamino-8-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]pyrazolo[5,1-c][1,2,4]triazine-3-carbonitrile;hydrochloride

C17H19ClN10O2S — CID 135508495

IUPAC4,7-diamino-8-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]pyrazolo[5,1-c][1,2,4]triazine-3-carbonitrile;hydrochloride
SMILESCl.N#Cc1nnc2c(/N=N/c3ccc(S(=O)(=O)N4CCCCC4)cc3)c(N)nn2c1N
InChIInChI=1S/C17H18N10O2S.ClH/c18-10-13-16(20)27-17(24-22-13)14(15(19)25-27)23-21-11-4-6-12(7-5-11)30(28,29)26-8-2-1-3-9-26;/h4-7H,1-3,8-9,20H2,(H2,19,25);1H/b23-21+;
InChIKeyYZUQVQNXDXECOG-FKWCIMQXSA-N
MW462.93 g/mol
LogP2.17
Rot. Bonds4

About 4,7-diamino-8-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]pyrazolo[5,1-c][1,2,4]triazine-3-carbonitrile;hydrochloride

4,7-diamino-8-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]pyrazolo[5,1-c][1,2,4]triazine-3-carbonitrile;hydrochloride (PubChem CID 135508495) has the molecular formula C17H19ClN10O2S and a molecular weight of 462.93 g/mol. Its IUPAC name is 4,7-diamino-8-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]pyrazolo[5,1-c][1,2,4]triazine-3-carbonitrile;hydrochloride.

Molecular Properties

Compound Name4,7-diamino-8-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]pyrazolo[5,1-c][1,2,4]triazine-3-carbonitrile;hydrochloride
PubChem CID135508495
Molecular FormulaC17H19ClN10O2S
Molecular Weight462.93 g/mol
Exact Mass462.11
IUPAC Name4,7-diamino-8-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]pyrazolo[5,1-c][1,2,4]triazine-3-carbonitrile;hydrochloride
SMILESCl.N#Cc1nnc2c(/N=N/c3ccc(S(=O)(=O)N4CCCCC4)cc3)c(N)nn2c1N
InChIInChI=1S/C17H18N10O2S.ClH/c18-10-13-16(20)27-17(24-22-13)14(15(19)25-27)23-21-11-4-6-12(7-5-11)30(28,29)26-8-2-1-3-9-26;/h4-7H,1-3,8-9,20H2,(H2,19,25);1H/b23-21+;
InChIKeyYZUQVQNXDXECOG-FKWCIMQXSA-N
XLogP2.17
TPSA181.01 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.93
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

(4-piperidin-1-ylsulfonylphenyl)phosphane
CID 142954366
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
4-(3-hydroxypiperidin-1-yl)sulfonylbenzonitrile
CID 43394264
2-[4-(azepan-1-ylsulfonyl)phenyl]-5-[2-(dimethylamino)ethylamino]-1,3-oxazole-4-carbonitrile
CID 16646436
2-[4-(azepan-1-ylsulfonyl)phenyl]-5-[3-(diethylamino)propylamino]-1,3-oxazole-4-carbonitrile
CID 16646438
N,N-dimethyl-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 859979
(4-piperidin-1-ylsulfonylphenyl)hydrazine
CID 19351291
2,4-ditert-butyl-6-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]phenol
CID 4981250
4-[4-(4-piperidin-1-ylsulfonylphenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703622
1,1,1-trifluoro-2-(4-piperidin-1-ylsulfonylphenyl)propan-2-ol
CID 11681587
2-bromo-4-tert-butyl-6-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]phenol
CID 3360949
ethyl (E)-3-hydroxy-2-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]but-2-enoate
CID 135430619

Frequently Asked Questions

What is the IUPAC name of 4,7-diamino-8-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]pyrazolo[5,1-c][1,2,4]triazine-3-carbonitrile;hydrochloride?
The IUPAC name of 4,7-diamino-8-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]pyrazolo[5,1-c][1,2,4]triazine-3-carbonitrile;hydrochloride (CID 135508495) is 4,7-diamino-8-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]pyrazolo[5,1-c][1,2,4]triazine-3-carbonitrile;hydrochloride.
What is the SMILES notation for 4,7-diamino-8-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]pyrazolo[5,1-c][1,2,4]triazine-3-carbonitrile;hydrochloride?
The canonical SMILES for 4,7-diamino-8-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]pyrazolo[5,1-c][1,2,4]triazine-3-carbonitrile;hydrochloride is Cl.N#Cc1nnc2c(/N=N/c3ccc(S(=O)(=O)N4CCCCC4)cc3)c(N)nn2c1N.
What is the InChIKey of 4,7-diamino-8-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]pyrazolo[5,1-c][1,2,4]triazine-3-carbonitrile;hydrochloride?
The InChIKey is YZUQVQNXDXECOG-FKWCIMQXSA-N. The full InChI is InChI=1S/C17H18N10O2S.ClH/c18-10-13-16(20)27-17(24-22-13)14(15(19)25-27)23-21-11-4-6-12(7-5-11)30(28,29)26-8-2-1-3-9-26;/h4-7H,1-3,8-9,20H2,(H2,19,25);1H/b23-21+;.
What are the key properties of 4,7-diamino-8-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]pyrazolo[5,1-c][1,2,4]triazine-3-carbonitrile;hydrochloride?
4,7-diamino-8-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]pyrazolo[5,1-c][1,2,4]triazine-3-carbonitrile;hydrochloride has a molecular weight of 462.93 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-diamino-8-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]pyrazolo[5,1-c][1,2,4]triazine-3-carbonitrile;hydrochloride is sourced from PubChem (CID 135508495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).