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

C23H25N7OS — CID 134041283

IUPAC2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
SMILESCCn1c(SCC(=O)NC(C)c2ccc(-n3cncn3)cc2)nnc1-c1cccc(C)c1
InChIInChI=1S/C23H25N7OS/c1-4-29-22(19-7-5-6-16(2)12-19)27-28-23(29)32-13-21(31)26-17(3)18-8-10-20(11-9-18)30-15-24-14-25-30/h5-12,14-15,17H,4,13H2,1-3H3,(H,26,31)
InChIKeyZBZYXHONZKUSQL-UHFFFAOYSA-N
MW447.57 g/mol
LogP3.82
Rot. Bonds8

About 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

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 (PubChem CID 134041283) has the molecular formula C23H25N7OS and a molecular weight of 447.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
PubChem CID134041283
Molecular FormulaC23H25N7OS
Molecular Weight447.57 g/mol
Exact Mass447.18
IUPAC Name2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
SMILESCCn1c(SCC(=O)NC(C)c2ccc(-n3cncn3)cc2)nnc1-c1cccc(C)c1
InChIInChI=1S/C23H25N7OS/c1-4-29-22(19-7-5-6-16(2)12-19)27-28-23(29)32-13-21(31)26-17(3)18-8-10-20(11-9-18)30-15-24-14-25-30/h5-12,14-15,17H,4,13H2,1-3H3,(H,26,31)
InChIKeyZBZYXHONZKUSQL-UHFFFAOYSA-N
XLogP3.82
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[1-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]phenyl]propanamide
CID 55655807
2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 7528566
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
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2-methoxy-5-methylphenyl)ethyl]acetamide
CID 134041141
N-[1-(2,4-difluorophenyl)ethyl]-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55319375
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7625310
N-[(1R)-1-(3-chlorophenyl)ethyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7239936
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-methylpyrazol-3-yl)acetamide
CID 51241716
N,N-diethyl-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78763258
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-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 865377
N-(3,5-dichlorophenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040423

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1c(SCC(=O)NC(C)c2ccc(-n3cncn3)cc2)nnc1-c1cccc(C)c1.
What is the InChIKey of 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?
The InChIKey is ZBZYXHONZKUSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7OS/c1-4-29-22(19-7-5-6-16(2)12-19)27-28-23(29)32-13-21(31)26-17(3)18-8-10-20(11-9-18)30-15-24-14-25-30/h5-12,14-15,17H,4,13H2,1-3H3,(H,26,31).
What are the key properties of 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?
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 has a molecular weight of 447.57 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134041283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).