3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-propan-2-yl-1,2,4-triazole

C13H16FN3S — CID 6467916

IUPAC3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-propan-2-yl-1,2,4-triazole
SMILESCc1nnc(SCc2ccccc2F)n1C(C)C
InChIInChI=1S/C13H16FN3S/c1-9(2)17-10(3)15-16-13(17)18-8-11-6-4-5-7-12(11)14/h4-7,9H,8H2,1-3H3
InChIKeyKMWUAKZOUCXJEQ-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.60
Rot. Bonds4

About 3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-propan-2-yl-1,2,4-triazole

3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-propan-2-yl-1,2,4-triazole (PubChem CID 6467916) has the molecular formula C13H16FN3S and a molecular weight of 265.36 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-propan-2-yl-1,2,4-triazole
PubChem CID6467916
Molecular FormulaC13H16FN3S
Molecular Weight265.36 g/mol
Exact Mass265.10
IUPAC Name3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-propan-2-yl-1,2,4-triazole
SMILESCc1nnc(SCc2ccccc2F)n1C(C)C
InChIInChI=1S/C13H16FN3S/c1-9(2)17-10(3)15-16-13(17)18-8-11-6-4-5-7-12(11)14/h4-7,9H,8H2,1-3H3
InChIKeyKMWUAKZOUCXJEQ-UHFFFAOYSA-N
XLogP3.60
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-propan-2-yl-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Methyl-3-(trifluoromethyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 2743787
3-(benzylsulfanyl)-5-methyl-4H-1,2,4-triazol-4-amine
CID 647885
3-Benzylsulfanyl-5-cyclohexyl-4-ethyl-4H-[1,2,4]triazole
CID 865738
4H-1,2,4-Triazole, 3-(ethylthio)-5-(2-fluorophenyl)-4-methyl-
CID 3087995
3-[(4-fluorobenzyl)sulfanyl]-5-methyl-4H-1,2,4-triazole
CID 724565
4-({5-[(3-fluorobenzyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine
CID 1088720
6-(2,4-Difluorophenyl)-3-methyl-7H-1,2,4-triazolo(3,4-b)(1,3,4)thiadiazine
CID 7173995
Thiazolo[2,3-c][1,2,4]triazole, 5-methyl-3-phenethyl-5,6-dihydro-
CID 4289750
6-Methyl-3-(2-phenylethyl)-5,6-dihydro[1,3]thiazolo[2,3-c][1,2,4]triazole
CID 2973202
6-(4-fluorophenyl)-3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 706807
3-ethyl-6-(4-fluorophenyl)-7H-1,2,4-triazolo[3,4-b]1,3,4-thiadiazine
CID 12066937
5-((2-fluorobenzyl)thio)-3-methyl-1H-1,2,4-triazole
CID 4662121

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-propan-2-yl-1,2,4-triazole (CID 6467916) is 3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-propan-2-yl-1,2,4-triazole is Cc1nnc(SCc2ccccc2F)n1C(C)C.
What is the InChIKey of 3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-propan-2-yl-1,2,4-triazole?
The InChIKey is KMWUAKZOUCXJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3S/c1-9(2)17-10(3)15-16-13(17)18-8-11-6-4-5-7-12(11)14/h4-7,9H,8H2,1-3H3.
What are the key properties of 3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-propan-2-yl-1,2,4-triazole?
3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-propan-2-yl-1,2,4-triazole has a molecular weight of 265.36 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 6467916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).