1-(4-butylphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethanone

C19H22N4OS — CID 7940444

IUPAC1-(4-butylphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethanone
SMILESCCCCc1ccc(C(=O)CSc2nnc3nc(C)cc(C)n23)cc1
InChIInChI=1S/C19H22N4OS/c1-4-5-6-15-7-9-16(10-8-15)17(24)12-25-19-22-21-18-20-13(2)11-14(3)23(18)19/h7-11H,4-6,12H2,1-3H3
InChIKeyJSAGOWXNKJUMBD-UHFFFAOYSA-N
MW354.48 g/mol
LogP4.06
Rot. Bonds7

About 1-(4-butylphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethanone

1-(4-butylphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethanone (PubChem CID 7940444) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is 1-(4-butylphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-butylphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethanone
PubChem CID7940444
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name1-(4-butylphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethanone
SMILESCCCCc1ccc(C(=O)CSc2nnc3nc(C)cc(C)n23)cc1
InChIInChI=1S/C19H22N4OS/c1-4-5-6-15-7-9-16(10-8-15)17(24)12-25-19-22-21-18-20-13(2)11-14(3)23(18)19/h7-11H,4-6,12H2,1-3H3
InChIKeyJSAGOWXNKJUMBD-UHFFFAOYSA-N
XLogP4.06
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(4-butylphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethanone with MolForge

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Related Compounds

2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-ethylphenyl)ethanone
CID 2082976
4-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]benzonitrile
CID 2341793
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethanone
CID 7940339
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone
CID 7906928
N-benzyl-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 4882757
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-propylphenyl)ethanone
CID 4821294
1-(4-butylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7813053
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 2340330
N-carbamoyl-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 7906944
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(3-ethylphenyl)acetamide
CID 7558754
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propylphenyl)ethanone
CID 60626152
1-(4-butylphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7649258

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-butylphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethanone (CID 7940444) is 1-(4-butylphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-butylphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-butylphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethanone is CCCCc1ccc(C(=O)CSc2nnc3nc(C)cc(C)n23)cc1.
What is the InChIKey of 1-(4-butylphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethanone?
The InChIKey is JSAGOWXNKJUMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS/c1-4-5-6-15-7-9-16(10-8-15)17(24)12-25-19-22-21-18-20-13(2)11-14(3)23(18)19/h7-11H,4-6,12H2,1-3H3.
What are the key properties of 1-(4-butylphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethanone?
1-(4-butylphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethanone has a molecular weight of 354.48 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 7940444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).