4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]-N-prop-2-ynylbenzamide

C15H14N4O3S — CID 166076143

IUPAC4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1ccc(S(=O)(=O)n2cnc(C3CC3)n2)cc1
InChIInChI=1S/C15H14N4O3S/c1-2-9-16-15(20)12-5-7-13(8-6-12)23(21,22)19-10-17-14(18-19)11-3-4-11/h1,5-8,10-11H,3-4,9H2,(H,16,20)
InChIKeyBYXVDTOKHNFSMU-UHFFFAOYSA-N
MW330.37 g/mol
LogP0.76
Rot. Bonds5

About 4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]-N-prop-2-ynylbenzamide

4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]-N-prop-2-ynylbenzamide (PubChem CID 166076143) has the molecular formula C15H14N4O3S and a molecular weight of 330.37 g/mol. Its IUPAC name is 4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]-N-prop-2-ynylbenzamide
PubChem CID166076143
Molecular FormulaC15H14N4O3S
Molecular Weight330.37 g/mol
Exact Mass330.08
IUPAC Name4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1ccc(S(=O)(=O)n2cnc(C3CC3)n2)cc1
InChIInChI=1S/C15H14N4O3S/c1-2-9-16-15(20)12-5-7-13(8-6-12)23(21,22)19-10-17-14(18-19)11-3-4-11/h1,5-8,10-11H,3-4,9H2,(H,16,20)
InChIKeyBYXVDTOKHNFSMU-UHFFFAOYSA-N
XLogP0.76
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-fluorophenyl)pyrazol-1-yl]sulfonyl-N-prop-2-ynylbenzamide
CID 164807065
4-[5-(4-methylphenyl)tetrazol-1-yl]sulfonyl-N-prop-2-ynylbenzamide
CID 165007837
4-[5-(4-methoxyphenyl)tetrazol-2-yl]sulfonyl-N-prop-2-ynylbenzamide
CID 178035228
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-prop-2-ynylbenzamide
CID 39737085
N-[2-(cyclopropylamino)-2-oxoethyl]-4-(prop-2-ynylsulfamoyl)benzamide
CID 46418934
N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 26264709
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide
CID 49015971
N-[(1-methylimidazol-2-yl)methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 110446701
6-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-N-prop-2-ynylpyridine-3-carboxamide
CID 133448609
4-(4-ethynylphenyl)-N-prop-2-ynylbenzamide
CID 138484608
6-(cyclopent-3-en-1-ylamino)-N-prop-2-ynylpyridine-3-carboxamide
CID 133362088
4-(azepan-1-ylsulfonyl)-N-(cyclohexylmethyl)benzamide
CID 2666739

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]-N-prop-2-ynylbenzamide?
The IUPAC name of 4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]-N-prop-2-ynylbenzamide (CID 166076143) is 4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]-N-prop-2-ynylbenzamide.
What is the SMILES notation for 4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]-N-prop-2-ynylbenzamide?
The canonical SMILES for 4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]-N-prop-2-ynylbenzamide is C#CCNC(=O)c1ccc(S(=O)(=O)n2cnc(C3CC3)n2)cc1.
What is the InChIKey of 4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]-N-prop-2-ynylbenzamide?
The InChIKey is BYXVDTOKHNFSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3S/c1-2-9-16-15(20)12-5-7-13(8-6-12)23(21,22)19-10-17-14(18-19)11-3-4-11/h1,5-8,10-11H,3-4,9H2,(H,16,20).
What are the key properties of 4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]-N-prop-2-ynylbenzamide?
4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]-N-prop-2-ynylbenzamide has a molecular weight of 330.37 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]-N-prop-2-ynylbenzamide is sourced from PubChem (CID 166076143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).