N-[(1R,2R)-2-hydroxycyclopentyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide

C16H20N4O2S — CID 99635724

IUPACN-[(1R,2R)-2-hydroxycyclopentyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
SMILESCc1ccc(-c2n[nH]c(=S)n2CC(=O)N[C@@H]2CCC[C@H]2O)cc1
InChIInChI=1S/C16H20N4O2S/c1-10-5-7-11(8-6-10)15-18-19-16(23)20(15)9-14(22)17-12-3-2-4-13(12)21/h5-8,12-13,21H,2-4,9H2,1H3,(H,17,22)(H,19,23)/t12-,13-/m1/s1
InChIKeyMRYKAOFHGUYDHN-CHWSQXEVSA-N
MW332.43 g/mol
LogP1.95
Rot. Bonds4

About N-[(1R,2R)-2-hydroxycyclopentyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide

N-[(1R,2R)-2-hydroxycyclopentyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (PubChem CID 99635724) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is N-[(1R,2R)-2-hydroxycyclopentyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-hydroxycyclopentyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
PubChem CID99635724
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC NameN-[(1R,2R)-2-hydroxycyclopentyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
SMILESCc1ccc(-c2n[nH]c(=S)n2CC(=O)N[C@@H]2CCC[C@H]2O)cc1
InChIInChI=1S/C16H20N4O2S/c1-10-5-7-11(8-6-10)15-18-19-16(23)20(15)9-14(22)17-12-3-2-4-13(12)21/h5-8,12-13,21H,2-4,9H2,1H3,(H,17,22)(H,19,23)/t12-,13-/m1/s1
InChIKeyMRYKAOFHGUYDHN-CHWSQXEVSA-N
XLogP1.95
TPSA82.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]acetamide
CID 95142086
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]acetamide
CID 95142089
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(1-methylpiperidin-4-yl)acetamide
CID 30828683
N-[(1S,2R)-2-methylcyclopentyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 99804550
N-[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 99615266
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 24547801
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 55438106
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 30479133
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 86966242
2-[4-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]piperidin-1-yl]-N-phenylacetamide
CID 16613458
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 24554314
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-piperidin-1-yl-2-pyridinyl)acetamide
CID 78878181

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-hydroxycyclopentyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The IUPAC name of N-[(1R,2R)-2-hydroxycyclopentyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (CID 99635724) is N-[(1R,2R)-2-hydroxycyclopentyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.
What is the SMILES notation for N-[(1R,2R)-2-hydroxycyclopentyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The canonical SMILES for N-[(1R,2R)-2-hydroxycyclopentyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is Cc1ccc(-c2n[nH]c(=S)n2CC(=O)N[C@@H]2CCC[C@H]2O)cc1.
What is the InChIKey of N-[(1R,2R)-2-hydroxycyclopentyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The InChIKey is MRYKAOFHGUYDHN-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-10-5-7-11(8-6-10)15-18-19-16(23)20(15)9-14(22)17-12-3-2-4-13(12)21/h5-8,12-13,21H,2-4,9H2,1H3,(H,17,22)(H,19,23)/t12-,13-/m1/s1.
What are the key properties of N-[(1R,2R)-2-hydroxycyclopentyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
N-[(1R,2R)-2-hydroxycyclopentyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide has a molecular weight of 332.43 g/mol, XLogP of 1.95, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-hydroxycyclopentyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 99635724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).