4-[(5-amino-1-naphthalen-1-ylsulfonyl-1,2,4-triazol-3-yl)amino]-2-chlorobenzonitrile

C19H13ClN6O2S — CID 176978191

IUPAC4-[(5-amino-1-naphthalen-1-ylsulfonyl-1,2,4-triazol-3-yl)amino]-2-chlorobenzonitrile
SMILESN#Cc1ccc(Nc2nc(N)n(S(=O)(=O)c3cccc4ccccc34)n2)cc1Cl
InChIInChI=1S/C19H13ClN6O2S/c20-16-10-14(9-8-13(16)11-21)23-19-24-18(22)26(25-19)29(27,28)17-7-3-5-12-4-1-2-6-15(12)17/h1-10H,(H3,22,23,24,25)
InChIKeyXYPRESDCNWIVIZ-UHFFFAOYSA-N
MW424.87 g/mol
LogP3.52
Rot. Bonds4

About 4-[(5-amino-1-naphthalen-1-ylsulfonyl-1,2,4-triazol-3-yl)amino]-2-chlorobenzonitrile

4-[(5-amino-1-naphthalen-1-ylsulfonyl-1,2,4-triazol-3-yl)amino]-2-chlorobenzonitrile (PubChem CID 176978191) has the molecular formula C19H13ClN6O2S and a molecular weight of 424.87 g/mol. Its IUPAC name is 4-[(5-amino-1-naphthalen-1-ylsulfonyl-1,2,4-triazol-3-yl)amino]-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-[(5-amino-1-naphthalen-1-ylsulfonyl-1,2,4-triazol-3-yl)amino]-2-chlorobenzonitrile
PubChem CID176978191
Molecular FormulaC19H13ClN6O2S
Molecular Weight424.87 g/mol
Exact Mass424.05
IUPAC Name4-[(5-amino-1-naphthalen-1-ylsulfonyl-1,2,4-triazol-3-yl)amino]-2-chlorobenzonitrile
SMILESN#Cc1ccc(Nc2nc(N)n(S(=O)(=O)c3cccc4ccccc34)n2)cc1Cl
InChIInChI=1S/C19H13ClN6O2S/c20-16-10-14(9-8-13(16)11-21)23-19-24-18(22)26(25-19)29(27,28)17-7-3-5-12-4-1-2-6-15(12)17/h1-10H,(H3,22,23,24,25)
InChIKeyXYPRESDCNWIVIZ-UHFFFAOYSA-N
XLogP3.52
TPSA126.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.87
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[(5-amino-1-naphthalen-1-ylsulfonyl-1,2,4-triazol-3-yl)amino]-2-chlorobenzonitrile with MolForge

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Related Compounds

5-[[5-amino-3-(4-cyanoanilino)-1,2,4-triazol-1-yl]sulfonyl]naphthalene-2-carbonitrile
CID 168968644
2-[4-[[5-amino-1-(6-isocyanonaphthalen-1-yl)sulfonyl-1,2,4-triazol-3-yl]amino]phenyl]acetonitrile
CID 176768333
1-naphthalen-2-ylsulfonyl-3-N-phenyl-1,2,4-triazole-3,5-diamine
CID 176978211
3-amino-N-(3-chloro-4-cyanophenyl)-2-methylbenzenesulfonamide
CID 43347895
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7724580
4-[(2-amino-5-chloropyrimidin-4-yl)amino]-2-chlorobenzonitrile
CID 112736241
1-chloro-N-(3-chloro-4-cyanophenyl)methanesulfonamide
CID 63664296
2-chloro-4-[[4-(cyclohexylamino)quinazolin-2-yl]amino]benzonitrile
CID 134115945
N-(3-chloro-4-cyanophenyl)-2-hydrazinylpyridine-3-sulfonamide
CID 43456936
2-chloro-4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]benzonitrile
CID 151724469
2-(3-chloro-4-fluoroanilino)-4-(2-ethylbutylamino)quinazoline-8-carbonitrile
CID 135382678
1-bromo-N-(3-chloro-4-cyanophenyl)methanesulfonamide
CID 83084506

Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-1-naphthalen-1-ylsulfonyl-1,2,4-triazol-3-yl)amino]-2-chlorobenzonitrile?
The IUPAC name of 4-[(5-amino-1-naphthalen-1-ylsulfonyl-1,2,4-triazol-3-yl)amino]-2-chlorobenzonitrile (CID 176978191) is 4-[(5-amino-1-naphthalen-1-ylsulfonyl-1,2,4-triazol-3-yl)amino]-2-chlorobenzonitrile.
What is the SMILES notation for 4-[(5-amino-1-naphthalen-1-ylsulfonyl-1,2,4-triazol-3-yl)amino]-2-chlorobenzonitrile?
The canonical SMILES for 4-[(5-amino-1-naphthalen-1-ylsulfonyl-1,2,4-triazol-3-yl)amino]-2-chlorobenzonitrile is N#Cc1ccc(Nc2nc(N)n(S(=O)(=O)c3cccc4ccccc34)n2)cc1Cl.
What is the InChIKey of 4-[(5-amino-1-naphthalen-1-ylsulfonyl-1,2,4-triazol-3-yl)amino]-2-chlorobenzonitrile?
The InChIKey is XYPRESDCNWIVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN6O2S/c20-16-10-14(9-8-13(16)11-21)23-19-24-18(22)26(25-19)29(27,28)17-7-3-5-12-4-1-2-6-15(12)17/h1-10H,(H3,22,23,24,25).
What are the key properties of 4-[(5-amino-1-naphthalen-1-ylsulfonyl-1,2,4-triazol-3-yl)amino]-2-chlorobenzonitrile?
4-[(5-amino-1-naphthalen-1-ylsulfonyl-1,2,4-triazol-3-yl)amino]-2-chlorobenzonitrile has a molecular weight of 424.87 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-1-naphthalen-1-ylsulfonyl-1,2,4-triazol-3-yl)amino]-2-chlorobenzonitrile is sourced from PubChem (CID 176978191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).