2-[4-[[5-amino-1-(6-isocyanonaphthalen-1-yl)sulfonyl-1,2,4-triazol-3-yl]amino]phenyl]acetonitrile

C21H15N7O2S — CID 176768333

IUPAC2-[4-[[5-amino-1-(6-isocyanonaphthalen-1-yl)sulfonyl-1,2,4-triazol-3-yl]amino]phenyl]acetonitrile
SMILES[C-]#[N+]c1ccc2c(S(=O)(=O)n3nc(Nc4ccc(CC#N)cc4)nc3N)cccc2c1
InChIInChI=1S/C21H15N7O2S/c1-24-17-9-10-18-15(13-17)3-2-4-19(18)31(29,30)28-20(23)26-21(27-28)25-16-7-5-14(6-8-16)11-12-22/h2-10,13H,11H2,(H3,23,25,26,27)
InChIKeyZSKLYBMUASAATI-UHFFFAOYSA-N
MW429.47 g/mol
LogP3.61
Rot. Bonds5

About 2-[4-[[5-amino-1-(6-isocyanonaphthalen-1-yl)sulfonyl-1,2,4-triazol-3-yl]amino]phenyl]acetonitrile

2-[4-[[5-amino-1-(6-isocyanonaphthalen-1-yl)sulfonyl-1,2,4-triazol-3-yl]amino]phenyl]acetonitrile (PubChem CID 176768333) has the molecular formula C21H15N7O2S and a molecular weight of 429.47 g/mol. Its IUPAC name is 2-[4-[[5-amino-1-(6-isocyanonaphthalen-1-yl)sulfonyl-1,2,4-triazol-3-yl]amino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[[5-amino-1-(6-isocyanonaphthalen-1-yl)sulfonyl-1,2,4-triazol-3-yl]amino]phenyl]acetonitrile
PubChem CID176768333
Molecular FormulaC21H15N7O2S
Molecular Weight429.47 g/mol
Exact Mass429.10
IUPAC Name2-[4-[[5-amino-1-(6-isocyanonaphthalen-1-yl)sulfonyl-1,2,4-triazol-3-yl]amino]phenyl]acetonitrile
SMILES[C-]#[N+]c1ccc2c(S(=O)(=O)n3nc(Nc4ccc(CC#N)cc4)nc3N)cccc2c1
InChIInChI=1S/C21H15N7O2S/c1-24-17-9-10-18-15(13-17)3-2-4-19(18)31(29,30)28-20(23)26-21(27-28)25-16-7-5-14(6-8-16)11-12-22/h2-10,13H,11H2,(H3,23,25,26,27)
InChIKeyZSKLYBMUASAATI-UHFFFAOYSA-N
XLogP3.61
TPSA131.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-[4-[[5-amino-1-(6-isocyanonaphthalen-1-yl)sulfonyl-1,2,4-triazol-3-yl]amino]phenyl]acetonitrile 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
4-[(5-amino-1-naphthalen-1-ylsulfonyl-1,2,4-triazol-3-yl)amino]-2-chlorobenzonitrile
CID 176978191
2-[4-[(5-aminopyrimidin-2-yl)amino]phenyl]acetonitrile
CID 62303544
1-naphthalen-2-ylsulfonyl-3-N-phenyl-1,2,4-triazole-3,5-diamine
CID 176978211
2-[4-[4-(cyanomethyl)anilino]phenyl]acetonitrile
CID 170886404
N-[4-(cyanomethyl)phenyl]quinoline-8-sulfonamide
CID 74225429
2-[4-(4-aminoanilino)phenyl]acetonitrile
CID 62302194
5-sulfonaphthalene-2-diazonium
CID 71444489
2-amino-3-[4-(cyanomethyl)anilino]benzoic acid
CID 115545834
2-[4-[(4-amino-1-ethyl-3-methylpyrazol-5-yl)amino]phenyl]acetonitrile
CID 66013634
2-[4-(5-amino-2-methylanilino)phenyl]acetonitrile
CID 62589616
methyl 2-amino-3-[4-(cyanomethyl)anilino]benzoate
CID 115545835

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-amino-1-(6-isocyanonaphthalen-1-yl)sulfonyl-1,2,4-triazol-3-yl]amino]phenyl]acetonitrile?
The IUPAC name of 2-[4-[[5-amino-1-(6-isocyanonaphthalen-1-yl)sulfonyl-1,2,4-triazol-3-yl]amino]phenyl]acetonitrile (CID 176768333) is 2-[4-[[5-amino-1-(6-isocyanonaphthalen-1-yl)sulfonyl-1,2,4-triazol-3-yl]amino]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[[5-amino-1-(6-isocyanonaphthalen-1-yl)sulfonyl-1,2,4-triazol-3-yl]amino]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[[5-amino-1-(6-isocyanonaphthalen-1-yl)sulfonyl-1,2,4-triazol-3-yl]amino]phenyl]acetonitrile is [C-]#[N+]c1ccc2c(S(=O)(=O)n3nc(Nc4ccc(CC#N)cc4)nc3N)cccc2c1.
What is the InChIKey of 2-[4-[[5-amino-1-(6-isocyanonaphthalen-1-yl)sulfonyl-1,2,4-triazol-3-yl]amino]phenyl]acetonitrile?
The InChIKey is ZSKLYBMUASAATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N7O2S/c1-24-17-9-10-18-15(13-17)3-2-4-19(18)31(29,30)28-20(23)26-21(27-28)25-16-7-5-14(6-8-16)11-12-22/h2-10,13H,11H2,(H3,23,25,26,27).
What are the key properties of 2-[4-[[5-amino-1-(6-isocyanonaphthalen-1-yl)sulfonyl-1,2,4-triazol-3-yl]amino]phenyl]acetonitrile?
2-[4-[[5-amino-1-(6-isocyanonaphthalen-1-yl)sulfonyl-1,2,4-triazol-3-yl]amino]phenyl]acetonitrile has a molecular weight of 429.47 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-amino-1-(6-isocyanonaphthalen-1-yl)sulfonyl-1,2,4-triazol-3-yl]amino]phenyl]acetonitrile is sourced from PubChem (CID 176768333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).