2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide

C23H22N4OS2 — CID 40986235

IUPAC2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
SMILESCc1nnc(SCC(=O)N[C@@H](c2ccccc2)c2cccs2)n1Cc1ccccc1
InChIInChI=1S/C23H22N4OS2/c1-17-25-26-23(27(17)15-18-9-4-2-5-10-18)30-16-21(28)24-22(20-13-8-14-29-20)19-11-6-3-7-12-19/h2-14,22H,15-16H2,1H3,(H,24,28)/t22-/m0/s1
InChIKeyYQZSOLGEJWRDRC-QFIPXVFZSA-N
MW434.59 g/mol
LogP4.69
Rot. Bonds8

About 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide (PubChem CID 40986235) has the molecular formula C23H22N4OS2 and a molecular weight of 434.59 g/mol. Its IUPAC name is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
PubChem CID40986235
Molecular FormulaC23H22N4OS2
Molecular Weight434.59 g/mol
Exact Mass434.12
IUPAC Name2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
SMILESCc1nnc(SCC(=O)N[C@@H](c2ccccc2)c2cccs2)n1Cc1ccccc1
InChIInChI=1S/C23H22N4OS2/c1-17-25-26-23(27(17)15-18-9-4-2-5-10-18)30-16-21(28)24-22(20-13-8-14-29-20)19-11-6-3-7-12-19/h2-14,22H,15-16H2,1H3,(H,24,28)/t22-/m0/s1
InChIKeyYQZSOLGEJWRDRC-QFIPXVFZSA-N
XLogP4.69
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.59
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 41209121
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 41209119
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
CID 8569723
2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
CID 42551163
2-(1-methyltetrazol-5-yl)sulfanyl-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 9231123
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,3-diphenylpropyl)acetamide
CID 35961760
2-(1-methyltetrazol-5-yl)sulfanyl-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
CID 9231124
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 7442701
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(5-methylfuran-2-yl)ethyl]acetamide
CID 51329034
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylbutyl)acetamide
CID 35791573
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 1136092
2-benzylsulfanyl-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 9290006

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide?
The IUPAC name of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide (CID 40986235) is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide?
The canonical SMILES for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide is Cc1nnc(SCC(=O)N[C@@H](c2ccccc2)c2cccs2)n1Cc1ccccc1.
What is the InChIKey of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide?
The InChIKey is YQZSOLGEJWRDRC-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H22N4OS2/c1-17-25-26-23(27(17)15-18-9-4-2-5-10-18)30-16-21(28)24-22(20-13-8-14-29-20)19-11-6-3-7-12-19/h2-14,22H,15-16H2,1H3,(H,24,28)/t22-/m0/s1.
What are the key properties of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide?
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide has a molecular weight of 434.59 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 40986235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).