3-methyl-5-(oxolan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole

C14H17N3OS — CID 650900

IUPAC3-methyl-5-(oxolan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole
SMILESCc1nnc(SCC2CCCO2)n1-c1ccccc1
InChIInChI=1S/C14H17N3OS/c1-11-15-16-14(19-10-13-8-5-9-18-13)17(11)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-10H2,1H3
InChIKeyHBIBEISQZSZFDZ-UHFFFAOYSA-N
MW275.38 g/mol
LogP2.85
Rot. Bonds4

About 3-methyl-5-(oxolan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole

3-methyl-5-(oxolan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole (PubChem CID 650900) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 3-methyl-5-(oxolan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-methyl-5-(oxolan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole
PubChem CID650900
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name3-methyl-5-(oxolan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole
SMILESCc1nnc(SCC2CCCO2)n1-c1ccccc1
InChIInChI=1S/C14H17N3OS/c1-11-15-16-14(19-10-13-8-5-9-18-13)17(11)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-10H2,1H3
InChIKeyHBIBEISQZSZFDZ-UHFFFAOYSA-N
XLogP2.85
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(Oxan-2-ylmethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 3000170
3-(2,2-dimethoxyethyl)-5-(methylsulfanyl)-4-phenyl-4H-1,2,4-triazole
CID 1473592
1-(2,6-Dimethylmorpholin-4-yl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4880950
2-[(5-Methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 16196670
3-(allylsulfanyl)-5-(2,2-dimethoxyethyl)-4-phenyl-4H-1,2,4-triazole
CID 2768535
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 2998459
N,N-dimethyl-4-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]aniline
CID 3228105
3-((4,5-dihydroisoxazol-3-yl)methylthio)-5-methyl-4-phenyl-4H-1,2,4-triazole
CID 44435871
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
CID 3000214
{[4-(2,4-difluorophenyl)-5-(1-isopropoxyethyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid
CID 56708566
(4-Phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)methanol
CID 71521542
3-(Cyclohexyloxymethyl)-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 71521620

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(oxolan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-methyl-5-(oxolan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole (CID 650900) is 3-methyl-5-(oxolan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-methyl-5-(oxolan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-methyl-5-(oxolan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole is Cc1nnc(SCC2CCCO2)n1-c1ccccc1.
What is the InChIKey of 3-methyl-5-(oxolan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole?
The InChIKey is HBIBEISQZSZFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-11-15-16-14(19-10-13-8-5-9-18-13)17(11)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-10H2,1H3.
What are the key properties of 3-methyl-5-(oxolan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole?
3-methyl-5-(oxolan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole has a molecular weight of 275.38 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(oxolan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 650900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).