1-methylsulfonyl-N-(1-phenyltriazol-4-yl)cyclopropane-1-carboxamide

C13H14N4O3S — CID 138049585

IUPAC1-methylsulfonyl-N-(1-phenyltriazol-4-yl)cyclopropane-1-carboxamide
SMILESCS(=O)(=O)C1(C(=O)Nc2cn(-c3ccccc3)nn2)CC1
InChIInChI=1S/C13H14N4O3S/c1-21(19,20)13(7-8-13)12(18)14-11-9-17(16-15-11)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,14,18)
InChIKeyTXDPLGINMFLSQV-UHFFFAOYSA-N
MW306.35 g/mol
LogP0.78
Rot. Bonds4

About 1-methylsulfonyl-N-(1-phenyltriazol-4-yl)cyclopropane-1-carboxamide

1-methylsulfonyl-N-(1-phenyltriazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 138049585) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 1-methylsulfonyl-N-(1-phenyltriazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-methylsulfonyl-N-(1-phenyltriazol-4-yl)cyclopropane-1-carboxamide
PubChem CID138049585
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name1-methylsulfonyl-N-(1-phenyltriazol-4-yl)cyclopropane-1-carboxamide
SMILESCS(=O)(=O)C1(C(=O)Nc2cn(-c3ccccc3)nn2)CC1
InChIInChI=1S/C13H14N4O3S/c1-21(19,20)13(7-8-13)12(18)14-11-9-17(16-15-11)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,14,18)
InChIKeyTXDPLGINMFLSQV-UHFFFAOYSA-N
XLogP0.78
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-acetyl-3-methyl-N-(1-phenyltriazol-4-yl)pyrrolidine-3-carboxamide
CID 138009885
2-(oxan-3-yl)-N-(1-phenyltriazol-4-yl)acetamide
CID 138049586
4-[methyl(prop-2-enoyl)amino]-N-(1-phenyltriazol-4-yl)benzamide
CID 166413727
N-(1-phenyltriazol-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 167874848
N-[1-(3-methoxyphenyl)triazol-4-yl]-3-methyl-6-oxopiperidine-3-carboxamide
CID 126841745
1-cyano-N-(1-phenyltriazol-4-yl)pyrrolidine-3-carboxamide
CID 118980499
3-(1-phenyltriazol-4-yl)propanoic acid
CID 15619013
N-(4,5-dimethyl-1H-pyrazol-3-yl)-1-phenyltriazole-4-carboxamide
CID 115610229
N-(3,5-dimethyl-1H-pyrazol-4-yl)-1-phenyltriazole-4-carboxamide
CID 43546741
1-[4-(2-chlorophenoxy)phenyl]-3-(1-phenyltriazol-4-yl)urea
CID 167744986
1-phenyl-N-(2-piperidin-1-ylsulfonylphenyl)triazole-4-carboxamide
CID 60549527
1-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(1-phenyltriazol-4-yl)urea
CID 167786859

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-(1-phenyltriazol-4-yl)cyclopropane-1-carboxamide?
The IUPAC name of 1-methylsulfonyl-N-(1-phenyltriazol-4-yl)cyclopropane-1-carboxamide (CID 138049585) is 1-methylsulfonyl-N-(1-phenyltriazol-4-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for 1-methylsulfonyl-N-(1-phenyltriazol-4-yl)cyclopropane-1-carboxamide?
The canonical SMILES for 1-methylsulfonyl-N-(1-phenyltriazol-4-yl)cyclopropane-1-carboxamide is CS(=O)(=O)C1(C(=O)Nc2cn(-c3ccccc3)nn2)CC1.
What is the InChIKey of 1-methylsulfonyl-N-(1-phenyltriazol-4-yl)cyclopropane-1-carboxamide?
The InChIKey is TXDPLGINMFLSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-21(19,20)13(7-8-13)12(18)14-11-9-17(16-15-11)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,14,18).
What are the key properties of 1-methylsulfonyl-N-(1-phenyltriazol-4-yl)cyclopropane-1-carboxamide?
1-methylsulfonyl-N-(1-phenyltriazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 306.35 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-(1-phenyltriazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 138049585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).