4-[4-cyano-5-(2-methylpropyl)triazol-1-yl]benzenesulfonamide

C13H15N5O2S — CID 82198338

IUPAC4-[4-cyano-5-(2-methylpropyl)triazol-1-yl]benzenesulfonamide
SMILESCC(C)Cc1c(C#N)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C13H15N5O2S/c1-9(2)7-13-12(8-14)16-17-18(13)10-3-5-11(6-4-10)21(15,19)20/h3-6,9H,7H2,1-2H3,(H2,15,19,20)
InChIKeyPHDKMPDMFQASME-UHFFFAOYSA-N
MW305.36 g/mol
LogP0.98
Rot. Bonds4

About 4-[4-cyano-5-(2-methylpropyl)triazol-1-yl]benzenesulfonamide

4-[4-cyano-5-(2-methylpropyl)triazol-1-yl]benzenesulfonamide (PubChem CID 82198338) has the molecular formula C13H15N5O2S and a molecular weight of 305.36 g/mol. Its IUPAC name is 4-[4-cyano-5-(2-methylpropyl)triazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-cyano-5-(2-methylpropyl)triazol-1-yl]benzenesulfonamide
PubChem CID82198338
Molecular FormulaC13H15N5O2S
Molecular Weight305.36 g/mol
Exact Mass305.09
IUPAC Name4-[4-cyano-5-(2-methylpropyl)triazol-1-yl]benzenesulfonamide
SMILESCC(C)Cc1c(C#N)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C13H15N5O2S/c1-9(2)7-13-12(8-14)16-17-18(13)10-3-5-11(6-4-10)21(15,19)20/h3-6,9H,7H2,1-2H3,(H2,15,19,20)
InChIKeyPHDKMPDMFQASME-UHFFFAOYSA-N
XLogP0.98
TPSA114.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-butyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile
CID 82197604
5-benzyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile
CID 82197643
4-(5-butyl-4-formyltriazol-1-yl)benzenesulfonamide
CID 94938429
4-[5-(2-methylpropyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide
CID 10150060
1-(4-chlorophenyl)-5-(methoxymethyl)triazole-4-carbonitrile
CID 82200799
1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-methylpropyl)triazole-4-carbonitrile
CID 82221800
4-(5-methyl-4-propanoyltriazol-1-yl)benzenesulfonamide
CID 171353418
4-(4-cyano-5-methyltriazol-1-yl)benzamide
CID 82195267
5-amino-1-(4-nitrophenyl)triazole-4-carbonitrile
CID 2748762
4-[5-(hydroxymethyl)triazol-1-yl]benzenesulfonamide
CID 82198350
1-(4-ethylphenyl)-5-methyltriazole-4-carbonitrile
CID 82198355
1-[2-(4-methylphenoxy)ethyl]-5-(2-methylpropyl)triazole-4-carbonitrile
CID 82209175

Frequently Asked Questions

What is the IUPAC name of 4-[4-cyano-5-(2-methylpropyl)triazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-cyano-5-(2-methylpropyl)triazol-1-yl]benzenesulfonamide (CID 82198338) is 4-[4-cyano-5-(2-methylpropyl)triazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-cyano-5-(2-methylpropyl)triazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-cyano-5-(2-methylpropyl)triazol-1-yl]benzenesulfonamide is CC(C)Cc1c(C#N)nnn1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[4-cyano-5-(2-methylpropyl)triazol-1-yl]benzenesulfonamide?
The InChIKey is PHDKMPDMFQASME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2S/c1-9(2)7-13-12(8-14)16-17-18(13)10-3-5-11(6-4-10)21(15,19)20/h3-6,9H,7H2,1-2H3,(H2,15,19,20).
What are the key properties of 4-[4-cyano-5-(2-methylpropyl)triazol-1-yl]benzenesulfonamide?
4-[4-cyano-5-(2-methylpropyl)triazol-1-yl]benzenesulfonamide has a molecular weight of 305.36 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyano-5-(2-methylpropyl)triazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 82198338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).