3-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

C15H19N3O2S — CID 2086702

IUPAC3-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCC(=O)c2cc(C)ccc2C)n[nH]c1=O
InChIInChI=1S/C15H19N3O2S/c1-4-7-18-14(20)16-17-15(18)21-9-13(19)12-8-10(2)5-6-11(12)3/h5-6,8H,4,7,9H2,1-3H3,(H,16,20)
InChIKeyQWRXCRRDIJXLRA-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.57
Rot. Bonds6

About 3-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

3-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 2086702) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 3-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID2086702
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name3-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCC(=O)c2cc(C)ccc2C)n[nH]c1=O
InChIInChI=1S/C15H19N3O2S/c1-4-7-18-14(20)16-17-15(18)21-9-13(19)12-8-10(2)5-6-11(12)3/h5-6,8H,4,7,9H2,1-3H3,(H,16,20)
InChIKeyQWRXCRRDIJXLRA-UHFFFAOYSA-N
XLogP2.57
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 2086716
4-cyclopropyl-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 2814644
3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 2083544
4-cyclopropyl-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 2128809
3-(2-oxo-1,2-diphenylethyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 16254043
3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 16254756
4-cyclopropyl-3-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one
CID 17408394
2-[2-[(4-Ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)sulfanylmethyl]-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione
CID 20722700
3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 2650356
3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
CID 7445839
3-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 7456034
4-butyl-3-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 8438471

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 2086702) is 3-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SCC(=O)c2cc(C)ccc2C)n[nH]c1=O.
What is the InChIKey of 3-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is QWRXCRRDIJXLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-4-7-18-14(20)16-17-15(18)21-9-13(19)12-8-10(2)5-6-11(12)3/h5-6,8H,4,7,9H2,1-3H3,(H,16,20).
What are the key properties of 3-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 305.40 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 2086702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).