1-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propan-2-one

C17H21N3OS — CID 162038754

IUPAC1-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propan-2-one
SMILESCCn1c(SCC(=O)Cc2ccc(C)cc2)nnc1C1CC1
InChIInChI=1S/C17H21N3OS/c1-3-20-16(14-8-9-14)18-19-17(20)22-11-15(21)10-13-6-4-12(2)5-7-13/h4-7,14H,3,8-11H2,1-2H3
InChIKeyYWZJINIIWVMLFG-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.39
Rot. Bonds7

About 1-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propan-2-one

1-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propan-2-one (PubChem CID 162038754) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is 1-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propan-2-one.

Molecular Properties

Compound Name1-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propan-2-one
PubChem CID162038754
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name1-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propan-2-one
SMILESCCn1c(SCC(=O)Cc2ccc(C)cc2)nnc1C1CC1
InChIInChI=1S/C17H21N3OS/c1-3-20-16(14-8-9-14)18-19-17(20)22-11-15(21)10-13-6-4-12(2)5-7-13/h4-7,14H,3,8-11H2,1-2H3
InChIKeyYWZJINIIWVMLFG-UHFFFAOYSA-N
XLogP3.39
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propan-2-one with MolForge

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Related Compounds

1-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propan-2-one
CID 146945409
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-iodophenyl)ethanone
CID 8724208
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)ethanone
CID 855130
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 855135
1-(4-tert-butylphenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 78811975
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]isoindole-1,3-dione
CID 17446894
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone
CID 9378089
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide
CID 27739189
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 855136
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 8631640
2-[(5-cyclopentyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 17303230
N'-acetyl-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 9378122

Frequently Asked Questions

What is the IUPAC name of 1-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propan-2-one?
The IUPAC name of 1-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propan-2-one (CID 162038754) is 1-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propan-2-one.
What is the SMILES notation for 1-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propan-2-one?
The canonical SMILES for 1-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propan-2-one is CCn1c(SCC(=O)Cc2ccc(C)cc2)nnc1C1CC1.
What is the InChIKey of 1-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propan-2-one?
The InChIKey is YWZJINIIWVMLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-3-20-16(14-8-9-14)18-19-17(20)22-11-15(21)10-13-6-4-12(2)5-7-13/h4-7,14H,3,8-11H2,1-2H3.
What are the key properties of 1-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propan-2-one?
1-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propan-2-one has a molecular weight of 315.44 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propan-2-one is sourced from PubChem (CID 162038754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).