5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenyltetrazole

C11H8F3N7S — CID 2569850

IUPAC5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenyltetrazole
SMILESCn1c(Sc2nnnn2-c2ccccc2)nnc1C(F)(F)F
InChIInChI=1S/C11H8F3N7S/c1-20-8(11(12,13)14)15-16-9(20)22-10-17-18-19-21(10)7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyAQQQGLFIERLLOQ-UHFFFAOYSA-N
MW327.30 g/mol
LogP1.96
Rot. Bonds3

About 5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenyltetrazole

5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenyltetrazole (PubChem CID 2569850) has the molecular formula C11H8F3N7S and a molecular weight of 327.30 g/mol. Its IUPAC name is 5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenyltetrazole.

Molecular Properties

Compound Name5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenyltetrazole
PubChem CID2569850
Molecular FormulaC11H8F3N7S
Molecular Weight327.30 g/mol
Exact Mass327.05
IUPAC Name5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenyltetrazole
SMILESCn1c(Sc2nnnn2-c2ccccc2)nnc1C(F)(F)F
InChIInChI=1S/C11H8F3N7S/c1-20-8(11(12,13)14)15-16-9(20)22-10-17-18-19-21(10)7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyAQQQGLFIERLLOQ-UHFFFAOYSA-N
XLogP1.96
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-(4-fluorophenyl)-5-(1-phenyltetrazol-5-yl)sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
CID 2999365
3-Methylsulfanyl-5-(5-methylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-4-phenyl-1,2,4-triazole
CID 1528116
bis(5-(methylthio)-4-phenyl-4H-1,2,4-triazol-3-yl)methane
CID 1528114
3-(1-phenyltetrazol-5-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 4780948
3-Methyl-5-methylsulfanyl-1-phenyl-1,2,4-triazole
CID 57150850
7-(1-phenyltetrazol-5-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 84584453
N,N-dimethyl-2-phenyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine
CID 13902238
N-phenyl-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 3317043
5-Methyl-3-methylsulfanyl-1,4-diphenyl-1,2,4-triazol-4-ium
CID 4170040
1H-1,2,4-Triazole, 5-(methylthio)-1-phenyl-3-(trifluoromethyl)-
CID 13162107
1,4-Diphenyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium
CID 15783829
4-Phenyl-3-trifluoromethyl-1,2,4-triazole
CID 20322684

Frequently Asked Questions

What is the IUPAC name of 5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenyltetrazole?
The IUPAC name of 5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenyltetrazole (CID 2569850) is 5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenyltetrazole.
What is the SMILES notation for 5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenyltetrazole?
The canonical SMILES for 5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenyltetrazole is Cn1c(Sc2nnnn2-c2ccccc2)nnc1C(F)(F)F.
What is the InChIKey of 5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenyltetrazole?
The InChIKey is AQQQGLFIERLLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N7S/c1-20-8(11(12,13)14)15-16-9(20)22-10-17-18-19-21(10)7-5-3-2-4-6-7/h2-6H,1H3.
What are the key properties of 5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenyltetrazole?
5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenyltetrazole has a molecular weight of 327.30 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenyltetrazole is sourced from PubChem (CID 2569850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).