N-methyl-N-[(1S,2R)-2-methylsulfanylcyclopentyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide

C17H22N4OS — CID 95934736

IUPACN-methyl-N-[(1S,2R)-2-methylsulfanylcyclopentyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
SMILESCS[C@@H]1CCC[C@@H]1N(C)C(=O)c1ccc(-c2n[nH]c(C)n2)cc1
InChIInChI=1S/C17H22N4OS/c1-11-18-16(20-19-11)12-7-9-13(10-8-12)17(22)21(2)14-5-4-6-15(14)23-3/h7-10,14-15H,4-6H2,1-3H3,(H,18,19,20)/t14-,15+/m0/s1
InChIKeyXONHDCBYENCPIT-LSDHHAIUSA-N
MW330.46 g/mol
LogP3.14
Rot. Bonds4

About N-methyl-N-[(1S,2R)-2-methylsulfanylcyclopentyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide

N-methyl-N-[(1S,2R)-2-methylsulfanylcyclopentyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide (PubChem CID 95934736) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is N-methyl-N-[(1S,2R)-2-methylsulfanylcyclopentyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide.

Molecular Properties

Compound NameN-methyl-N-[(1S,2R)-2-methylsulfanylcyclopentyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
PubChem CID95934736
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC NameN-methyl-N-[(1S,2R)-2-methylsulfanylcyclopentyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
SMILESCS[C@@H]1CCC[C@@H]1N(C)C(=O)c1ccc(-c2n[nH]c(C)n2)cc1
InChIInChI=1S/C17H22N4OS/c1-11-18-16(20-19-11)12-7-9-13(10-8-12)17(22)21(2)14-5-4-6-15(14)23-3/h7-10,14-15H,4-6H2,1-3H3,(H,18,19,20)/t14-,15+/m0/s1
InChIKeyXONHDCBYENCPIT-LSDHHAIUSA-N
XLogP3.14
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1S,2R)-2-methylsulfanylcyclopentyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide?
The IUPAC name of N-methyl-N-[(1S,2R)-2-methylsulfanylcyclopentyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide (CID 95934736) is N-methyl-N-[(1S,2R)-2-methylsulfanylcyclopentyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide.
What is the SMILES notation for N-methyl-N-[(1S,2R)-2-methylsulfanylcyclopentyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide?
The canonical SMILES for N-methyl-N-[(1S,2R)-2-methylsulfanylcyclopentyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide is CS[C@@H]1CCC[C@@H]1N(C)C(=O)c1ccc(-c2n[nH]c(C)n2)cc1.
What is the InChIKey of N-methyl-N-[(1S,2R)-2-methylsulfanylcyclopentyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide?
The InChIKey is XONHDCBYENCPIT-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-11-18-16(20-19-11)12-7-9-13(10-8-12)17(22)21(2)14-5-4-6-15(14)23-3/h7-10,14-15H,4-6H2,1-3H3,(H,18,19,20)/t14-,15+/m0/s1.
What are the key properties of N-methyl-N-[(1S,2R)-2-methylsulfanylcyclopentyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide?
N-methyl-N-[(1S,2R)-2-methylsulfanylcyclopentyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide has a molecular weight of 330.46 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1S,2R)-2-methylsulfanylcyclopentyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide is sourced from PubChem (CID 95934736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).