4-cyano-N-cyclopropyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide

C15H17N5O2S — CID 75477699

IUPAC4-cyano-N-cyclopropyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCc1nnc(CN(C2CC2)S(=O)(=O)c2ccc(C#N)cc2)n1C
InChIInChI=1S/C15H17N5O2S/c1-11-17-18-15(19(11)2)10-20(13-5-6-13)23(21,22)14-7-3-12(9-16)4-8-14/h3-4,7-8,13H,5-6,10H2,1-2H3
InChIKeyYLROZFDTNXNVFH-UHFFFAOYSA-N
MW331.40 g/mol
LogP1.35
Rot. Bonds5

About 4-cyano-N-cyclopropyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide

4-cyano-N-cyclopropyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (PubChem CID 75477699) has the molecular formula C15H17N5O2S and a molecular weight of 331.40 g/mol. Its IUPAC name is 4-cyano-N-cyclopropyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-cyclopropyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
PubChem CID75477699
Molecular FormulaC15H17N5O2S
Molecular Weight331.40 g/mol
Exact Mass331.11
IUPAC Name4-cyano-N-cyclopropyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCc1nnc(CN(C2CC2)S(=O)(=O)c2ccc(C#N)cc2)n1C
InChIInChI=1S/C15H17N5O2S/c1-11-17-18-15(19(11)2)10-20(13-5-6-13)23(21,22)14-7-3-12(9-16)4-8-14/h3-4,7-8,13H,5-6,10H2,1-2H3
InChIKeyYLROZFDTNXNVFH-UHFFFAOYSA-N
XLogP1.35
TPSA91.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-cyano-N-cyclopropyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide with MolForge

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Related Compounds

4-cyano-N-cyclopropyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]benzenesulfonamide
CID 47060007
4-cyano-N-cyclopropyl-N-[3-(3,5-dimethylphenoxy)propyl]benzenesulfonamide
CID 60522569
4-cyano-N-cyclopropyl-N-[3-(2,5-dimethylphenoxy)propyl]benzenesulfonamide
CID 60522568
4-cyano-N-cyclobutyl-N-methylbenzenesulfonamide
CID 115650712
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzonitrile
CID 43524599
4-cyano-N-(4-ethylcyclohexyl)-N-methylbenzenesulfonamide
CID 61449550
3-[[(3R)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]-4-fluorobenzonitrile
CID 97074825
4-cyano-N-cycloheptyl-N-methylbenzenesulfonamide
CID 18129528
2-[(4-cyanophenyl)sulfonyl-cyclopropylamino]-N-[(2-fluorophenyl)methyl]acetamide
CID 60522802
N-(2-cyanoethyl)-N-cyclopropyl-4-propan-2-ylbenzenesulfonamide
CID 3456731
N-butyl-4-cyano-N-cyclopropyl-3-methylbenzenesulfonamide
CID 106833026
4-cyano-N-cyclopropyl-3-methyl-N-prop-2-enylbenzenesulfonamide
CID 106833564

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-cyclopropyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-cyano-N-cyclopropyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (CID 75477699) is 4-cyano-N-cyclopropyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-cyano-N-cyclopropyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-cyano-N-cyclopropyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is Cc1nnc(CN(C2CC2)S(=O)(=O)c2ccc(C#N)cc2)n1C.
What is the InChIKey of 4-cyano-N-cyclopropyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is YLROZFDTNXNVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2S/c1-11-17-18-15(19(11)2)10-20(13-5-6-13)23(21,22)14-7-3-12(9-16)4-8-14/h3-4,7-8,13H,5-6,10H2,1-2H3.
What are the key properties of 4-cyano-N-cyclopropyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
4-cyano-N-cyclopropyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 331.40 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-cyclopropyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 75477699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).