N-cyclopropyl-N-(4-methylcyclohexyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H30N4O2S — CID 78867186

IUPACN-cyclopropyl-N-(4-methylcyclohexyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC1CCC(N(C(=O)CSc2n[nH]c(=O)n2CCc2ccccc2)C2CC2)CC1
InChIInChI=1S/C22H30N4O2S/c1-16-7-9-18(10-8-16)26(19-11-12-19)20(27)15-29-22-24-23-21(28)25(22)14-13-17-5-3-2-4-6-17/h2-6,16,18-19H,7-15H2,1H3,(H,23,28)
InChIKeyXHIUNEADXIDUCY-UHFFFAOYSA-N
MW414.58 g/mol
LogP3.48
Rot. Bonds8

About N-cyclopropyl-N-(4-methylcyclohexyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-cyclopropyl-N-(4-methylcyclohexyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 78867186) has the molecular formula C22H30N4O2S and a molecular weight of 414.58 g/mol. Its IUPAC name is N-cyclopropyl-N-(4-methylcyclohexyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-N-(4-methylcyclohexyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID78867186
Molecular FormulaC22H30N4O2S
Molecular Weight414.58 g/mol
Exact Mass414.21
IUPAC NameN-cyclopropyl-N-(4-methylcyclohexyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC1CCC(N(C(=O)CSc2n[nH]c(=O)n2CCc2ccccc2)C2CC2)CC1
InChIInChI=1S/C22H30N4O2S/c1-16-7-9-18(10-8-16)26(19-11-12-19)20(27)15-29-22-24-23-21(28)25(22)14-13-17-5-3-2-4-6-17/h2-6,16,18-19H,7-15H2,1H3,(H,23,28)
InChIKeyXHIUNEADXIDUCY-UHFFFAOYSA-N
XLogP3.48
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-(4-methylcyclohexyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclopropyl-N-(4-methylcyclohexyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 78867186) is N-cyclopropyl-N-(4-methylcyclohexyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclopropyl-N-(4-methylcyclohexyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclopropyl-N-(4-methylcyclohexyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC1CCC(N(C(=O)CSc2n[nH]c(=O)n2CCc2ccccc2)C2CC2)CC1.
What is the InChIKey of N-cyclopropyl-N-(4-methylcyclohexyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is XHIUNEADXIDUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S/c1-16-7-9-18(10-8-16)26(19-11-12-19)20(27)15-29-22-24-23-21(28)25(22)14-13-17-5-3-2-4-6-17/h2-6,16,18-19H,7-15H2,1H3,(H,23,28).
What are the key properties of N-cyclopropyl-N-(4-methylcyclohexyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-cyclopropyl-N-(4-methylcyclohexyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 414.58 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-(4-methylcyclohexyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 78867186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).