2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide

C22H26N4OS — CID 7528566

IUPAC2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
SMILESCCCn1c(SCC(=O)N[C@H](C)c2ccccc2)nnc1-c1cccc(C)c1
InChIInChI=1S/C22H26N4OS/c1-4-13-26-21(19-12-8-9-16(2)14-19)24-25-22(26)28-15-20(27)23-17(3)18-10-6-5-7-11-18/h5-12,14,17H,4,13,15H2,1-3H3,(H,23,27)/t17-/m1/s1
InChIKeyPBIPRGBQBLCRQA-QGZVFWFLSA-N
MW394.54 g/mol
LogP4.63
Rot. Bonds8

About 2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide

2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide (PubChem CID 7528566) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is 2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
PubChem CID7528566
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC Name2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
SMILESCCCn1c(SCC(=O)N[C@H](C)c2ccccc2)nnc1-c1cccc(C)c1
InChIInChI=1S/C22H26N4OS/c1-4-13-26-21(19-12-8-9-16(2)14-19)24-25-22(26)28-15-20(27)23-17(3)18-10-6-5-7-11-18/h5-12,14,17H,4,13,15H2,1-3H3,(H,23,27)/t17-/m1/s1
InChIKeyPBIPRGBQBLCRQA-QGZVFWFLSA-N
XLogP4.63
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide with MolForge

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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-propylacetamide
CID 18077426
N-[(1R)-1-(3-chlorophenyl)ethyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7239936
N-(2,6-dichlorophenyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18207852
2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 51141954
2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 112782323
N-(2,3-dimethylphenyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7528499
2-[3-(3-methylphenyl)-5-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide
CID 18093342
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-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylpropyl)propanamide
CID 112787024
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7625310
2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 9362883

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide?
The IUPAC name of 2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide (CID 7528566) is 2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide?
The canonical SMILES for 2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide is CCCn1c(SCC(=O)N[C@H](C)c2ccccc2)nnc1-c1cccc(C)c1.
What is the InChIKey of 2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide?
The InChIKey is PBIPRGBQBLCRQA-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H26N4OS/c1-4-13-26-21(19-12-8-9-16(2)14-19)24-25-22(26)28-15-20(27)23-17(3)18-10-6-5-7-11-18/h5-12,14,17H,4,13,15H2,1-3H3,(H,23,27)/t17-/m1/s1.
What are the key properties of 2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide?
2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide has a molecular weight of 394.54 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide is sourced from PubChem (CID 7528566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).