1-[(3-fluorophenyl)methyl]-N-methyl-N-[(1S,2R)-2-methylsulfanylcyclopentyl]triazole-4-carboxamide

C17H21FN4OS — CID 97060940

IUPAC1-[(3-fluorophenyl)methyl]-N-methyl-N-[(1S,2R)-2-methylsulfanylcyclopentyl]triazole-4-carboxamide
SMILESCS[C@@H]1CCC[C@@H]1N(C)C(=O)c1cn(Cc2cccc(F)c2)nn1
InChIInChI=1S/C17H21FN4OS/c1-21(15-7-4-8-16(15)24-2)17(23)14-11-22(20-19-14)10-12-5-3-6-13(18)9-12/h3,5-6,9,11,15-16H,4,7-8,10H2,1-2H3/t15-,16+/m0/s1
InChIKeyZKONGXSBOLDVBN-JKSUJKDBSA-N
MW348.45 g/mol
LogP2.82
Rot. Bonds5

About 1-[(3-fluorophenyl)methyl]-N-methyl-N-[(1S,2R)-2-methylsulfanylcyclopentyl]triazole-4-carboxamide

1-[(3-fluorophenyl)methyl]-N-methyl-N-[(1S,2R)-2-methylsulfanylcyclopentyl]triazole-4-carboxamide (PubChem CID 97060940) has the molecular formula C17H21FN4OS and a molecular weight of 348.45 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-N-methyl-N-[(1S,2R)-2-methylsulfanylcyclopentyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-N-methyl-N-[(1S,2R)-2-methylsulfanylcyclopentyl]triazole-4-carboxamide
PubChem CID97060940
Molecular FormulaC17H21FN4OS
Molecular Weight348.45 g/mol
Exact Mass348.14
IUPAC Name1-[(3-fluorophenyl)methyl]-N-methyl-N-[(1S,2R)-2-methylsulfanylcyclopentyl]triazole-4-carboxamide
SMILESCS[C@@H]1CCC[C@@H]1N(C)C(=O)c1cn(Cc2cccc(F)c2)nn1
InChIInChI=1S/C17H21FN4OS/c1-21(15-7-4-8-16(15)24-2)17(23)14-11-22(20-19-14)10-12-5-3-6-13(18)9-12/h3,5-6,9,11,15-16H,4,7-8,10H2,1-2H3/t15-,16+/m0/s1
InChIKeyZKONGXSBOLDVBN-JKSUJKDBSA-N
XLogP2.82
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-N-methyl-N-(2-methylcyclohexyl)triazole-4-carboxamide
CID 134020397
1-[(3-fluorophenyl)methyl]-N-propyl-N-pyrrolidin-3-yltriazole-4-carboxamide;hydrochloride
CID 119531085
N-ethyl-1-[(3-fluorophenyl)methyl]-N-(2-hydroxyethyl)triazole-4-carboxamide
CID 109468181
N-(3-amino-2,2-dimethylpropyl)-1-[(3-fluorophenyl)methyl]-N-methyltriazole-4-carboxamide;hydrochloride
CID 119654212
2-[4-[cyclopentyl-[(3-fluorophenyl)methyl]carbamoyl]triazol-1-yl]acetic acid
CID 146138168
2-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]-2-methylcyclohexane-1-carboxylic acid
CID 120545226
1-[(3-fluorophenyl)methyl]-N-propan-2-yl-N-pyridin-3-yltriazole-4-carboxamide
CID 75379898
N-[2-(aminomethyl)cyclohexyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride
CID 119610471
N-[2-(ethylamino)ethyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride
CID 119506466
1-[(3-fluorophenyl)methyl]-N-(2-methylpiperidin-4-yl)triazole-4-carboxamide;hydrochloride
CID 120601585
1-[(3-fluorophenyl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]triazole-4-carboxamide;hydrochloride
CID 120944677
N-(3-aminopropyl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride
CID 119406415

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-N-methyl-N-[(1S,2R)-2-methylsulfanylcyclopentyl]triazole-4-carboxamide?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-N-methyl-N-[(1S,2R)-2-methylsulfanylcyclopentyl]triazole-4-carboxamide (CID 97060940) is 1-[(3-fluorophenyl)methyl]-N-methyl-N-[(1S,2R)-2-methylsulfanylcyclopentyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-N-methyl-N-[(1S,2R)-2-methylsulfanylcyclopentyl]triazole-4-carboxamide?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-N-methyl-N-[(1S,2R)-2-methylsulfanylcyclopentyl]triazole-4-carboxamide is CS[C@@H]1CCC[C@@H]1N(C)C(=O)c1cn(Cc2cccc(F)c2)nn1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-N-methyl-N-[(1S,2R)-2-methylsulfanylcyclopentyl]triazole-4-carboxamide?
The InChIKey is ZKONGXSBOLDVBN-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H21FN4OS/c1-21(15-7-4-8-16(15)24-2)17(23)14-11-22(20-19-14)10-12-5-3-6-13(18)9-12/h3,5-6,9,11,15-16H,4,7-8,10H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of 1-[(3-fluorophenyl)methyl]-N-methyl-N-[(1S,2R)-2-methylsulfanylcyclopentyl]triazole-4-carboxamide?
1-[(3-fluorophenyl)methyl]-N-methyl-N-[(1S,2R)-2-methylsulfanylcyclopentyl]triazole-4-carboxamide has a molecular weight of 348.45 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-N-methyl-N-[(1S,2R)-2-methylsulfanylcyclopentyl]triazole-4-carboxamide is sourced from PubChem (CID 97060940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).