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

C22H23N7OS — CID 17435570

IUPAC2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
SMILESCc1nnc(SCC(=O)NC(C)c2ccc(-n3cncn3)cc2)n1Cc1ccccc1
InChIInChI=1S/C22H23N7OS/c1-16(19-8-10-20(11-9-19)29-15-23-14-24-29)25-21(30)13-31-22-27-26-17(2)28(22)12-18-6-4-3-5-7-18/h3-11,14-16H,12-13H2,1-2H3,(H,25,30)
InChIKeyUIOFLXQFCJSBML-UHFFFAOYSA-N
MW433.54 g/mol
LogP3.19
Rot. Bonds8

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

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide (PubChem CID 17435570) has the molecular formula C22H23N7OS and a molecular weight of 433.54 g/mol. Its IUPAC name is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
PubChem CID17435570
Molecular FormulaC22H23N7OS
Molecular Weight433.54 g/mol
Exact Mass433.17
IUPAC Name2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
SMILESCc1nnc(SCC(=O)NC(C)c2ccc(-n3cncn3)cc2)n1Cc1ccccc1
InChIInChI=1S/C22H23N7OS/c1-16(19-8-10-20(11-9-19)29-15-23-14-24-29)25-21(30)13-31-22-27-26-17(2)28(22)12-18-6-4-3-5-7-18/h3-11,14-16H,12-13H2,1-2H3,(H,25,30)
InChIKeyUIOFLXQFCJSBML-UHFFFAOYSA-N
XLogP3.19
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 134041283
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(5-methylfuran-2-yl)ethyl]acetamide
CID 51329034
3-phenyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
CID 78804509
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylbutyl)acetamide
CID 35791573
1-benzyl-6-oxo-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyridazine-3-carboxamide
CID 17443641
2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 17438584
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 55323661
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 42466429
2-amino-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide;hydrochloride
CID 119271884
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 40986235
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-[(2R)-butan-2-yl]phenyl]acetamide
CID 7988948
2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 41042053

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide?
The IUPAC name of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide (CID 17435570) is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide.
What is the SMILES notation for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide?
The canonical SMILES for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide is Cc1nnc(SCC(=O)NC(C)c2ccc(-n3cncn3)cc2)n1Cc1ccccc1.
What is the InChIKey of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide?
The InChIKey is UIOFLXQFCJSBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7OS/c1-16(19-8-10-20(11-9-19)29-15-23-14-24-29)25-21(30)13-31-22-27-26-17(2)28(22)12-18-6-4-3-5-7-18/h3-11,14-16H,12-13H2,1-2H3,(H,25,30).
What are the key properties of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide?
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide has a molecular weight of 433.54 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide is sourced from PubChem (CID 17435570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).