5-[[5-amino-3-(4-cyanoanilino)-1,2,4-triazol-1-yl]sulfonyl]naphthalene-2-carbonitrile

C20H13N7O2S — CID 168968644

IUPAC5-[[5-amino-3-(4-cyanoanilino)-1,2,4-triazol-1-yl]sulfonyl]naphthalene-2-carbonitrile
SMILESN#Cc1ccc(Nc2nc(N)n(S(=O)(=O)c3cccc4cc(C#N)ccc34)n2)cc1
InChIInChI=1S/C20H13N7O2S/c21-11-13-4-7-16(8-5-13)24-20-25-19(23)27(26-20)30(28,29)18-3-1-2-15-10-14(12-22)6-9-17(15)18/h1-10H,(H3,23,24,25,26)
InChIKeyQYGQMRAJVGLONJ-UHFFFAOYSA-N
MW415.44 g/mol
LogP2.74
Rot. Bonds4

About 5-[[5-amino-3-(4-cyanoanilino)-1,2,4-triazol-1-yl]sulfonyl]naphthalene-2-carbonitrile

5-[[5-amino-3-(4-cyanoanilino)-1,2,4-triazol-1-yl]sulfonyl]naphthalene-2-carbonitrile (PubChem CID 168968644) has the molecular formula C20H13N7O2S and a molecular weight of 415.44 g/mol. Its IUPAC name is 5-[[5-amino-3-(4-cyanoanilino)-1,2,4-triazol-1-yl]sulfonyl]naphthalene-2-carbonitrile.

Molecular Properties

Compound Name5-[[5-amino-3-(4-cyanoanilino)-1,2,4-triazol-1-yl]sulfonyl]naphthalene-2-carbonitrile
PubChem CID168968644
Molecular FormulaC20H13N7O2S
Molecular Weight415.44 g/mol
Exact Mass415.09
IUPAC Name5-[[5-amino-3-(4-cyanoanilino)-1,2,4-triazol-1-yl]sulfonyl]naphthalene-2-carbonitrile
SMILESN#Cc1ccc(Nc2nc(N)n(S(=O)(=O)c3cccc4cc(C#N)ccc34)n2)cc1
InChIInChI=1S/C20H13N7O2S/c21-11-13-4-7-16(8-5-13)24-20-25-19(23)27(26-20)30(28,29)18-3-1-2-15-10-14(12-22)6-9-17(15)18/h1-10H,(H3,23,24,25,26)
InChIKeyQYGQMRAJVGLONJ-UHFFFAOYSA-N
XLogP2.74
TPSA150.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[[5-amino-3-(4-cyanoanilino)-1,2,4-triazol-1-yl]sulfonyl]naphthalene-2-carbonitrile with MolForge

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Related Compounds

4-[(5-amino-1-naphthalen-1-ylsulfonyl-1,2,4-triazol-3-yl)amino]-2-chlorobenzonitrile
CID 176978191
2-[4-[[5-amino-1-(6-isocyanonaphthalen-1-yl)sulfonyl-1,2,4-triazol-3-yl]amino]phenyl]acetonitrile
CID 176768333
6-cyanonaphthalene-1-sulfonate
CID 58462885
5-amino-3-(4-cyanoanilino)-N-(3-methylphenyl)-1,2,4-triazole-1-carboxamide
CID 165103846
4-[(4-amino-8-trimethylstannylquinazolin-2-yl)amino]benzonitrile
CID 140735823
4-[[4-amino-8-[2,6-dimethyl-4-[(E)-prop-1-enyl]phenyl]quinazolin-2-yl]amino]benzonitrile
CID 170225750
4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzonitrile
CID 80760660
4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzonitrile
CID 72714702
4-[[5-(3-cyanophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
CID 59276580
5-methoxynaphthalene-2-carbonitrile
CID 22243517
6-[[4-(4-cyanoanilino)-1,3,5-triazin-2-yl]amino]-5,7-dimethylnaphthalene-2-carbonitrile
CID 91824285
4-[5-amino-3-[4-[4-(4-cyclopropylpiperazin-1-yl)cyclohexyl]anilino]-1,2,4-triazol-1-yl]benzonitrile
CID 11591142

Frequently Asked Questions

What is the IUPAC name of 5-[[5-amino-3-(4-cyanoanilino)-1,2,4-triazol-1-yl]sulfonyl]naphthalene-2-carbonitrile?
The IUPAC name of 5-[[5-amino-3-(4-cyanoanilino)-1,2,4-triazol-1-yl]sulfonyl]naphthalene-2-carbonitrile (CID 168968644) is 5-[[5-amino-3-(4-cyanoanilino)-1,2,4-triazol-1-yl]sulfonyl]naphthalene-2-carbonitrile.
What is the SMILES notation for 5-[[5-amino-3-(4-cyanoanilino)-1,2,4-triazol-1-yl]sulfonyl]naphthalene-2-carbonitrile?
The canonical SMILES for 5-[[5-amino-3-(4-cyanoanilino)-1,2,4-triazol-1-yl]sulfonyl]naphthalene-2-carbonitrile is N#Cc1ccc(Nc2nc(N)n(S(=O)(=O)c3cccc4cc(C#N)ccc34)n2)cc1.
What is the InChIKey of 5-[[5-amino-3-(4-cyanoanilino)-1,2,4-triazol-1-yl]sulfonyl]naphthalene-2-carbonitrile?
The InChIKey is QYGQMRAJVGLONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N7O2S/c21-11-13-4-7-16(8-5-13)24-20-25-19(23)27(26-20)30(28,29)18-3-1-2-15-10-14(12-22)6-9-17(15)18/h1-10H,(H3,23,24,25,26).
What are the key properties of 5-[[5-amino-3-(4-cyanoanilino)-1,2,4-triazol-1-yl]sulfonyl]naphthalene-2-carbonitrile?
5-[[5-amino-3-(4-cyanoanilino)-1,2,4-triazol-1-yl]sulfonyl]naphthalene-2-carbonitrile has a molecular weight of 415.44 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-amino-3-(4-cyanoanilino)-1,2,4-triazol-1-yl]sulfonyl]naphthalene-2-carbonitrile is sourced from PubChem (CID 168968644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).