2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-methylimidazol-2-yl)-phenylmethyl]acetamide

C28H26N6OS — CID 24602582

IUPAC2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-methylimidazol-2-yl)-phenylmethyl]acetamide
SMILESCn1ccnc1C(NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C28H26N6OS/c1-33-18-17-29-27(33)26(22-13-7-3-8-14-22)30-25(35)20-36-28-32-31-24(19-21-11-5-2-6-12-21)34(28)23-15-9-4-10-16-23/h2-18,26H,19-20H2,1H3,(H,30,35)
InChIKeyOJVIUCQEVGMLQU-UHFFFAOYSA-N
MW494.62 g/mol
LogP4.59
Rot. Bonds9

About 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-methylimidazol-2-yl)-phenylmethyl]acetamide

2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-methylimidazol-2-yl)-phenylmethyl]acetamide (PubChem CID 24602582) has the molecular formula C28H26N6OS and a molecular weight of 494.62 g/mol. Its IUPAC name is 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-methylimidazol-2-yl)-phenylmethyl]acetamide.

Molecular Properties

Compound Name2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-methylimidazol-2-yl)-phenylmethyl]acetamide
PubChem CID24602582
Molecular FormulaC28H26N6OS
Molecular Weight494.62 g/mol
Exact Mass494.19
IUPAC Name2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-methylimidazol-2-yl)-phenylmethyl]acetamide
SMILESCn1ccnc1C(NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C28H26N6OS/c1-33-18-17-29-27(33)26(22-13-7-3-8-14-22)30-25(35)20-36-28-32-31-24(19-21-11-5-2-6-12-21)34(28)23-15-9-4-10-16-23/h2-18,26H,19-20H2,1H3,(H,30,35)
InChIKeyOJVIUCQEVGMLQU-UHFFFAOYSA-N
XLogP4.59
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-methylimidazol-2-yl)-phenylmethyl]acetamide with MolForge

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Related Compounds

N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-2-phenylsulfanylacetamide
CID 40809503
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(3-chlorophenyl)ethyl]acetamide
CID 16604749
2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-[(1-methylimidazol-2-yl)-phenylmethyl]acetamide
CID 43038015
3-amino-N-[(1-methylimidazol-2-yl)-phenylmethyl]propanamide
CID 61253020
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-propan-2-yl-1,2-oxazol-5-yl)acetamide
CID 42411737
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-hexylacetamide
CID 42741850
N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]-2-quinolin-2-ylsulfanylacetamide
CID 40795360
2-benzylsulfanyl-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 25338698
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 42414904
2-(4-bromophenyl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]acetamide
CID 46512994
N'-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 42411555
N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 25345762

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-methylimidazol-2-yl)-phenylmethyl]acetamide?
The IUPAC name of 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-methylimidazol-2-yl)-phenylmethyl]acetamide (CID 24602582) is 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-methylimidazol-2-yl)-phenylmethyl]acetamide.
What is the SMILES notation for 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-methylimidazol-2-yl)-phenylmethyl]acetamide?
The canonical SMILES for 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-methylimidazol-2-yl)-phenylmethyl]acetamide is Cn1ccnc1C(NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-methylimidazol-2-yl)-phenylmethyl]acetamide?
The InChIKey is OJVIUCQEVGMLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6OS/c1-33-18-17-29-27(33)26(22-13-7-3-8-14-22)30-25(35)20-36-28-32-31-24(19-21-11-5-2-6-12-21)34(28)23-15-9-4-10-16-23/h2-18,26H,19-20H2,1H3,(H,30,35).
What are the key properties of 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-methylimidazol-2-yl)-phenylmethyl]acetamide?
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-methylimidazol-2-yl)-phenylmethyl]acetamide has a molecular weight of 494.62 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-methylimidazol-2-yl)-phenylmethyl]acetamide is sourced from PubChem (CID 24602582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).