1-(2,4-dimethylphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C18H18N4OS — CID 7895141

IUPAC1-(2,4-dimethylphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1ccc(C(=O)CSc2nnc(-c3ccncc3)n2C)c(C)c1
InChIInChI=1S/C18H18N4OS/c1-12-4-5-15(13(2)10-12)16(23)11-24-18-21-20-17(22(18)3)14-6-8-19-9-7-14/h4-10H,11H2,1-3H3
InChIKeyKGGSPXWHPXSFSD-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.47
Rot. Bonds5

About 1-(2,4-dimethylphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(2,4-dimethylphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 7895141) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID7895141
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name1-(2,4-dimethylphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1ccc(C(=O)CSc2nnc(-c3ccncc3)n2C)c(C)c1
InChIInChI=1S/C18H18N4OS/c1-12-4-5-15(13(2)10-12)16(23)11-24-18-21-20-17(22(18)3)14-6-8-19-9-7-14/h4-10H,11H2,1-3H3
InChIKeyKGGSPXWHPXSFSD-UHFFFAOYSA-N
XLogP3.47
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(2,4-dimethylphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone with MolForge

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Related Compounds

2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4-dimethylphenyl)ethanone
CID 40622770
1-(2,4-dimethylphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7816537
1-(4-tert-butylphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7906213
2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 7174259
1-(2,5-dimethylphenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 78761549
1-(3-fluorophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8676107
1-[4-[(2R)-butan-2-yl]phenyl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7894963
2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-nitrophenyl)ethanone
CID 39919356
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 864878
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 864882
N-methyl-N-[(4-methylphenyl)methyl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7895269
1-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1151025

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2,4-dimethylphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 7895141) is 1-(2,4-dimethylphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2,4-dimethylphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cc1ccc(C(=O)CSc2nnc(-c3ccncc3)n2C)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is KGGSPXWHPXSFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-12-4-5-15(13(2)10-12)16(23)11-24-18-21-20-17(22(18)3)14-6-8-19-9-7-14/h4-10H,11H2,1-3H3.
What are the key properties of 1-(2,4-dimethylphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(2,4-dimethylphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 338.44 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 7895141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).