N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[(1R,2S)-2-methylcyclohexyl]oxyacetamide

C15H24N4O2S — CID 99123287

IUPACN-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[(1R,2S)-2-methylcyclohexyl]oxyacetamide
SMILESC[C@H]1CCCC[C@H]1OCC(=O)NCc1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C15H24N4O2S/c1-10-4-2-3-5-12(10)21-9-14(20)16-8-13-17-18-15(22)19(13)11-6-7-11/h10-12H,2-9H2,1H3,(H,16,20)(H,18,22)/t10-,12+/m0/s1
InChIKeyDFAFXBNFBRFFEX-CMPLNLGQSA-N
MW324.45 g/mol
LogP2.49
Rot. Bonds6

About N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[(1R,2S)-2-methylcyclohexyl]oxyacetamide

N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[(1R,2S)-2-methylcyclohexyl]oxyacetamide (PubChem CID 99123287) has the molecular formula C15H24N4O2S and a molecular weight of 324.45 g/mol. Its IUPAC name is N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[(1R,2S)-2-methylcyclohexyl]oxyacetamide.

Molecular Properties

Compound NameN-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[(1R,2S)-2-methylcyclohexyl]oxyacetamide
PubChem CID99123287
Molecular FormulaC15H24N4O2S
Molecular Weight324.45 g/mol
Exact Mass324.16
IUPAC NameN-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[(1R,2S)-2-methylcyclohexyl]oxyacetamide
SMILESC[C@H]1CCCC[C@H]1OCC(=O)NCc1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C15H24N4O2S/c1-10-4-2-3-5-12(10)21-9-14(20)16-8-13-17-18-15(22)19(13)11-6-7-11/h10-12H,2-9H2,1H3,(H,16,20)(H,18,22)/t10-,12+/m0/s1
InChIKeyDFAFXBNFBRFFEX-CMPLNLGQSA-N
XLogP2.49
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[(1R,2S)-2-methylcyclohexyl]oxyacetamide?
The IUPAC name of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[(1R,2S)-2-methylcyclohexyl]oxyacetamide (CID 99123287) is N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[(1R,2S)-2-methylcyclohexyl]oxyacetamide.
What is the SMILES notation for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[(1R,2S)-2-methylcyclohexyl]oxyacetamide?
The canonical SMILES for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[(1R,2S)-2-methylcyclohexyl]oxyacetamide is C[C@H]1CCCC[C@H]1OCC(=O)NCc1n[nH]c(=S)n1C1CC1.
What is the InChIKey of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[(1R,2S)-2-methylcyclohexyl]oxyacetamide?
The InChIKey is DFAFXBNFBRFFEX-CMPLNLGQSA-N. The full InChI is InChI=1S/C15H24N4O2S/c1-10-4-2-3-5-12(10)21-9-14(20)16-8-13-17-18-15(22)19(13)11-6-7-11/h10-12H,2-9H2,1H3,(H,16,20)(H,18,22)/t10-,12+/m0/s1.
What are the key properties of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[(1R,2S)-2-methylcyclohexyl]oxyacetamide?
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[(1R,2S)-2-methylcyclohexyl]oxyacetamide has a molecular weight of 324.45 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[(1R,2S)-2-methylcyclohexyl]oxyacetamide is sourced from PubChem (CID 99123287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).