1-benzyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazole

C16H13F3N4S — CID 52529564

IUPAC1-benzyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazole
SMILESFC(F)(F)c1cccc(CSc2nnnn2Cc2ccccc2)c1
InChIInChI=1S/C16H13F3N4S/c17-16(18,19)14-8-4-7-13(9-14)11-24-15-20-21-22-23(15)10-12-5-2-1-3-6-12/h1-9H,10-11H2
InChIKeyKCHVXVXPYCXNMM-UHFFFAOYSA-N
MW350.37 g/mol
LogP4.03
Rot. Bonds5

About 1-benzyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazole

1-benzyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazole (PubChem CID 52529564) has the molecular formula C16H13F3N4S and a molecular weight of 350.37 g/mol. Its IUPAC name is 1-benzyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazole.

Molecular Properties

Compound Name1-benzyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazole
PubChem CID52529564
Molecular FormulaC16H13F3N4S
Molecular Weight350.37 g/mol
Exact Mass350.08
IUPAC Name1-benzyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazole
SMILESFC(F)(F)c1cccc(CSc2nnnn2Cc2ccccc2)c1
InChIInChI=1S/C16H13F3N4S/c17-16(18,19)14-8-4-7-13(9-14)11-24-15-20-21-22-23(15)10-12-5-2-1-3-6-12/h1-9H,10-11H2
InChIKeyKCHVXVXPYCXNMM-UHFFFAOYSA-N
XLogP4.03
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-benzyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazole 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

2-[1-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-5-yl]sulfanylacetic acid
CID 29070293
1-cyclopentyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazole
CID 52520611
3-[4-benzyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 35774140
3-ethyl-4-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 19716780
3-tert-butyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 35975987
2-(1-benzyltetrazol-5-yl)sulfanylacetic acid
CID 10800661
3-(2-fluorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 2034904
2-(1-benzyltetrazol-5-yl)sulfanylacetamide
CID 893684
N-methyl-1-[1-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-5-yl]methanamine
CID 55109247
3-[(4-fluorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 3609799
3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]benzonitrile
CID 27092177
3-(2-phenylethyl)-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 17384031

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazole?
The IUPAC name of 1-benzyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazole (CID 52529564) is 1-benzyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazole.
What is the SMILES notation for 1-benzyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazole?
The canonical SMILES for 1-benzyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazole is FC(F)(F)c1cccc(CSc2nnnn2Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazole?
The InChIKey is KCHVXVXPYCXNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4S/c17-16(18,19)14-8-4-7-13(9-14)11-24-15-20-21-22-23(15)10-12-5-2-1-3-6-12/h1-9H,10-11H2.
What are the key properties of 1-benzyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazole?
1-benzyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazole has a molecular weight of 350.37 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazole is sourced from PubChem (CID 52529564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).