3-[1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,4-dihydro-1,2,4-triazol-5-one

C13H13N5O2S — CID 137140170

IUPAC3-[1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCc1ccccc1-c1noc(C(C)Sc2n[nH]c(=O)[nH]2)n1
InChIInChI=1S/C13H13N5O2S/c1-7-5-3-4-6-9(7)10-14-11(20-18-10)8(2)21-13-15-12(19)16-17-13/h3-6,8H,1-2H3,(H2,15,16,17,19)
InChIKeyAFAAPCQHXYDUET-UHFFFAOYSA-N
MW303.35 g/mol
LogP2.31
Rot. Bonds4

About 3-[1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137140170) has the molecular formula C13H13N5O2S and a molecular weight of 303.35 g/mol. Its IUPAC name is 3-[1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137140170
Molecular FormulaC13H13N5O2S
Molecular Weight303.35 g/mol
Exact Mass303.08
IUPAC Name3-[1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCc1ccccc1-c1noc(C(C)Sc2n[nH]c(=O)[nH]2)n1
InChIInChI=1S/C13H13N5O2S/c1-7-5-3-4-6-9(7)10-14-11(20-18-10)8(2)21-13-15-12(19)16-17-13/h3-6,8H,1-2H3,(H2,15,16,17,19)
InChIKeyAFAAPCQHXYDUET-UHFFFAOYSA-N
XLogP2.31
TPSA100.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,4-dihydro-1,2,4-triazol-5-one with MolForge

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Related Compounds

(2R)-2-[(1R)-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]sulfanylbutanamide
CID 97095296
ethyl 3-methyl-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoate
CID 79481020
(1S)-2,2-dimethyl-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 93057373
3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 63347498
5-(diethoxymethyl)-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 63773018
3-[methyl-[1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]propanoic acid
CID 119912223
5-[(1R)-1-(4-methylphenyl)sulfanylethyl]-3-phenyl-1,2,4-oxadiazole
CID 2233558
5-[(1S)-1-(2-methoxyethylsulfonyl)ethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 95904217
(R)-(2-chlorophenyl)-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 107315425
2-methyl-N-[1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,3-thiazole-4-carboxamide
CID 131905398
3-(furan-2-yl)-5-[1-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethyl]-1,2,4-oxadiazole
CID 42955584
5-[(1S)-1-(2,3-difluorophenoxy)ethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 137140170) is 3-[1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,4-dihydro-1,2,4-triazol-5-one is Cc1ccccc1-c1noc(C(C)Sc2n[nH]c(=O)[nH]2)n1.
What is the InChIKey of 3-[1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is AFAAPCQHXYDUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2S/c1-7-5-3-4-6-9(7)10-14-11(20-18-10)8(2)21-13-15-12(19)16-17-13/h3-6,8H,1-2H3,(H2,15,16,17,19).
What are the key properties of 3-[1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 303.35 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137140170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).