2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-6-methylheptan-2-yl]acetamide

C20H30N4OS — CID 8883412

IUPAC2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-6-methylheptan-2-yl]acetamide
SMILESCCn1c(SCC(=O)N[C@@H](C)CCCC(C)C)nnc1-c1ccccc1
InChIInChI=1S/C20H30N4OS/c1-5-24-19(17-12-7-6-8-13-17)22-23-20(24)26-14-18(25)21-16(4)11-9-10-15(2)3/h6-8,12-13,15-16H,5,9-11,14H2,1-4H3,(H,21,25)/t16-/m0/s1
InChIKeyRBGGQOUVRLIGQY-INIZCTEOSA-N
MW374.55 g/mol
LogP4.39
Rot. Bonds10

About 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-6-methylheptan-2-yl]acetamide

2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-6-methylheptan-2-yl]acetamide (PubChem CID 8883412) has the molecular formula C20H30N4OS and a molecular weight of 374.55 g/mol. Its IUPAC name is 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-6-methylheptan-2-yl]acetamide.

Molecular Properties

Compound Name2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-6-methylheptan-2-yl]acetamide
PubChem CID8883412
Molecular FormulaC20H30N4OS
Molecular Weight374.55 g/mol
Exact Mass374.21
IUPAC Name2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-6-methylheptan-2-yl]acetamide
SMILESCCn1c(SCC(=O)N[C@@H](C)CCCC(C)C)nnc1-c1ccccc1
InChIInChI=1S/C20H30N4OS/c1-5-24-19(17-12-7-6-8-13-17)22-23-20(24)26-14-18(25)21-16(4)11-9-10-15(2)3/h6-8,12-13,15-16H,5,9-11,14H2,1-4H3,(H,21,25)/t16-/m0/s1
InChIKeyRBGGQOUVRLIGQY-INIZCTEOSA-N
XLogP4.39
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-6-methylheptan-2-yl]acetamide with MolForge

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Related Compounds

2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methylheptan-2-yl)acetamide
CID 78628416
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7625310
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-naphthalen-1-ylethyl]acetamide
CID 8883228
N-butan-2-yl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3388663
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 8536341
N-[(1R)-1-(3-chlorophenyl)ethyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7239936
N'-acetyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 7625313
N-tert-butyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1154390
N-benzyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071688
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 2660015
4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)butanamide
CID 42730710
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 40705514

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-6-methylheptan-2-yl]acetamide?
The IUPAC name of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-6-methylheptan-2-yl]acetamide (CID 8883412) is 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-6-methylheptan-2-yl]acetamide.
What is the SMILES notation for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-6-methylheptan-2-yl]acetamide?
The canonical SMILES for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-6-methylheptan-2-yl]acetamide is CCn1c(SCC(=O)N[C@@H](C)CCCC(C)C)nnc1-c1ccccc1.
What is the InChIKey of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-6-methylheptan-2-yl]acetamide?
The InChIKey is RBGGQOUVRLIGQY-INIZCTEOSA-N. The full InChI is InChI=1S/C20H30N4OS/c1-5-24-19(17-12-7-6-8-13-17)22-23-20(24)26-14-18(25)21-16(4)11-9-10-15(2)3/h6-8,12-13,15-16H,5,9-11,14H2,1-4H3,(H,21,25)/t16-/m0/s1.
What are the key properties of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-6-methylheptan-2-yl]acetamide?
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-6-methylheptan-2-yl]acetamide has a molecular weight of 374.55 g/mol, XLogP of 4.39, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-6-methylheptan-2-yl]acetamide is sourced from PubChem (CID 8883412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).