N-[(1S,2S)-2-methylcyclohexyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide

C15H20N4OS2 — CID 34271889

IUPACN-[(1S,2S)-2-methylcyclohexyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
SMILESC[C@H]1CCCC[C@@H]1NC(=O)Cn1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C15H20N4OS2/c1-10-5-2-3-6-11(10)16-13(20)9-19-14(17-18-15(19)21)12-7-4-8-22-12/h4,7-8,10-11H,2-3,5-6,9H2,1H3,(H,16,20)(H,18,21)/t10-,11-/m0/s1
InChIKeyOAXQTQLDAYJVPR-QWRGUYRKSA-N
MW336.49 g/mol
LogP3.36
Rot. Bonds4

About N-[(1S,2S)-2-methylcyclohexyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide

N-[(1S,2S)-2-methylcyclohexyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide (PubChem CID 34271889) has the molecular formula C15H20N4OS2 and a molecular weight of 336.49 g/mol. Its IUPAC name is N-[(1S,2S)-2-methylcyclohexyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-methylcyclohexyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
PubChem CID34271889
Molecular FormulaC15H20N4OS2
Molecular Weight336.49 g/mol
Exact Mass336.11
IUPAC NameN-[(1S,2S)-2-methylcyclohexyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
SMILESC[C@H]1CCCC[C@@H]1NC(=O)Cn1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C15H20N4OS2/c1-10-5-2-3-6-11(10)16-13(20)9-19-14(17-18-15(19)21)12-7-4-8-22-12/h4,7-8,10-11H,2-3,5-6,9H2,1H3,(H,16,20)(H,18,21)/t10-,11-/m0/s1
InChIKeyOAXQTQLDAYJVPR-QWRGUYRKSA-N
XLogP3.36
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.49
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R,2S)-2-methylcyclohexyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 34271897
N-(2,3-dihydro-1H-inden-1-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 17449302
4-[(2-methylcyclohexyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 63547261
N-cyclohexyl-N-methyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 27670704
N-[(1S,2R)-2-methoxycyclopentyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 99716987
N-[(1R,2S)-2-methylcyclohexyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7456763
N-(3-methylbutan-2-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 46666252
N-(6-methyl-2-pyridinyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 17425112
1-(3,5-dimethylpiperidin-1-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethanone
CID 43016805
N-heptan-2-yl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 46571169
N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 46680151
N-(2,4-dimethylphenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 36704967

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-methylcyclohexyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?
The IUPAC name of N-[(1S,2S)-2-methylcyclohexyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide (CID 34271889) is N-[(1S,2S)-2-methylcyclohexyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide.
What is the SMILES notation for N-[(1S,2S)-2-methylcyclohexyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?
The canonical SMILES for N-[(1S,2S)-2-methylcyclohexyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide is C[C@H]1CCCC[C@@H]1NC(=O)Cn1c(-c2cccs2)n[nH]c1=S.
What is the InChIKey of N-[(1S,2S)-2-methylcyclohexyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?
The InChIKey is OAXQTQLDAYJVPR-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H20N4OS2/c1-10-5-2-3-6-11(10)16-13(20)9-19-14(17-18-15(19)21)12-7-4-8-22-12/h4,7-8,10-11H,2-3,5-6,9H2,1H3,(H,16,20)(H,18,21)/t10-,11-/m0/s1.
What are the key properties of N-[(1S,2S)-2-methylcyclohexyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?
N-[(1S,2S)-2-methylcyclohexyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide has a molecular weight of 336.49 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-methylcyclohexyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 34271889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).