2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propylphenyl)ethanone

C15H19N3OS — CID 60626152

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propylphenyl)ethanone
SMILESCCCc1ccc(C(=O)CSc2nnc(C)n2C)cc1
InChIInChI=1S/C15H19N3OS/c1-4-5-12-6-8-13(9-7-12)14(19)10-20-15-17-16-11(2)18(15)3/h6-9H,4-5,10H2,1-3H3
InChIKeyWQVIIJKZZQNFHK-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.05
Rot. Bonds6

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propylphenyl)ethanone

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propylphenyl)ethanone (PubChem CID 60626152) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propylphenyl)ethanone.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propylphenyl)ethanone
PubChem CID60626152
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propylphenyl)ethanone
SMILESCCCc1ccc(C(=O)CSc2nnc(C)n2C)cc1
InChIInChI=1S/C15H19N3OS/c1-4-5-12-6-8-13(9-7-12)14(19)10-20-15-17-16-11(2)18(15)3/h6-9H,4-5,10H2,1-3H3
InChIKeyWQVIIJKZZQNFHK-UHFFFAOYSA-N
XLogP3.05
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-propylphenyl)ethanone
CID 7814757
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propylphenyl)ethanone
CID 112785567
4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzonitrile
CID 63172354
1-(3,4-difluorophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 60626123
1-(4-butylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7813053
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(4-propylphenyl)ethanone
CID 9407655
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 7545952
2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 838605
4-ethyl-3-[2-oxo-2-(4-propylphenyl)ethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 60626306
1-(4-ethylphenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4809817
2-(1-prop-2-enyltetrazol-5-yl)sulfanyl-1-(4-propylphenyl)ethanone
CID 60563802
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-fluorophenyl)propan-2-one
CID 63407454

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propylphenyl)ethanone?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propylphenyl)ethanone (CID 60626152) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propylphenyl)ethanone.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propylphenyl)ethanone?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propylphenyl)ethanone is CCCc1ccc(C(=O)CSc2nnc(C)n2C)cc1.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propylphenyl)ethanone?
The InChIKey is WQVIIJKZZQNFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-4-5-12-6-8-13(9-7-12)14(19)10-20-15-17-16-11(2)18(15)3/h6-9H,4-5,10H2,1-3H3.
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propylphenyl)ethanone?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propylphenyl)ethanone has a molecular weight of 289.40 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propylphenyl)ethanone is sourced from PubChem (CID 60626152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).