3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1-methylimidazol-2-yl)-phenylmethyl]propanamide

C24H26N6O2S — CID 55461612

IUPAC3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1-methylimidazol-2-yl)-phenylmethyl]propanamide
SMILESCCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)NC(c2ccccc2)c2nccn2C)cc1
InChIInChI=1S/C24H26N6O2S/c1-3-32-19-11-9-18(10-12-19)22-27-28-24(33)30(22)15-13-20(31)26-21(17-7-5-4-6-8-17)23-25-14-16-29(23)2/h4-12,14,16,21H,3,13,15H2,1-2H3,(H,26,31)(H,28,33)
InChIKeyRJRBNNDUBRXZGK-UHFFFAOYSA-N
MW462.58 g/mol
LogP4.04
Rot. Bonds9

About 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1-methylimidazol-2-yl)-phenylmethyl]propanamide

3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1-methylimidazol-2-yl)-phenylmethyl]propanamide (PubChem CID 55461612) has the molecular formula C24H26N6O2S and a molecular weight of 462.58 g/mol. Its IUPAC name is 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1-methylimidazol-2-yl)-phenylmethyl]propanamide.

Molecular Properties

Compound Name3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1-methylimidazol-2-yl)-phenylmethyl]propanamide
PubChem CID55461612
Molecular FormulaC24H26N6O2S
Molecular Weight462.58 g/mol
Exact Mass462.18
IUPAC Name3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1-methylimidazol-2-yl)-phenylmethyl]propanamide
SMILESCCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)NC(c2ccccc2)c2nccn2C)cc1
InChIInChI=1S/C24H26N6O2S/c1-3-32-19-11-9-18(10-12-19)22-27-28-24(33)30(22)15-13-20(31)26-21(17-7-5-4-6-8-17)23-25-14-16-29(23)2/h4-12,14,16,21H,3,13,15H2,1-2H3,(H,26,31)(H,28,33)
InChIKeyRJRBNNDUBRXZGK-UHFFFAOYSA-N
XLogP4.04
TPSA89.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-butan-2-yl-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 46521690
3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethylpropanamide
CID 30789698
3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-morpholin-4-yl-2-phenylethyl)propanamide
CID 43057575
N-[cyclopropyl-(4-methylphenyl)methyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55478188
N-benzhydryl-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 18104753
3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(4-propan-2-yloxyphenyl)butan-2-yl]propanamide
CID 55958566
3-amino-N-[(1-methylimidazol-2-yl)-phenylmethyl]propanamide
CID 61253020
3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(2-ethoxy-3-pyridinyl)methyl]propanamide
CID 38538413
3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 30754841
N-(2-amino-2-oxo-1-phenylethyl)-3-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 42932026
N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-phenylpropanamide
CID 42924338
N-(1-benzylpiperidin-3-yl)-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55655400

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1-methylimidazol-2-yl)-phenylmethyl]propanamide?
The IUPAC name of 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1-methylimidazol-2-yl)-phenylmethyl]propanamide (CID 55461612) is 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1-methylimidazol-2-yl)-phenylmethyl]propanamide.
What is the SMILES notation for 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1-methylimidazol-2-yl)-phenylmethyl]propanamide?
The canonical SMILES for 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1-methylimidazol-2-yl)-phenylmethyl]propanamide is CCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)NC(c2ccccc2)c2nccn2C)cc1.
What is the InChIKey of 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1-methylimidazol-2-yl)-phenylmethyl]propanamide?
The InChIKey is RJRBNNDUBRXZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2S/c1-3-32-19-11-9-18(10-12-19)22-27-28-24(33)30(22)15-13-20(31)26-21(17-7-5-4-6-8-17)23-25-14-16-29(23)2/h4-12,14,16,21H,3,13,15H2,1-2H3,(H,26,31)(H,28,33).
What are the key properties of 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1-methylimidazol-2-yl)-phenylmethyl]propanamide?
3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1-methylimidazol-2-yl)-phenylmethyl]propanamide has a molecular weight of 462.58 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1-methylimidazol-2-yl)-phenylmethyl]propanamide is sourced from PubChem (CID 55461612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).