5-[(3,4-dimethylphenyl)sulfanylmethyl]-1-[4-(trifluoromethyl)phenyl]tetrazole

C17H15F3N4S — CID 55861827

IUPAC5-[(3,4-dimethylphenyl)sulfanylmethyl]-1-[4-(trifluoromethyl)phenyl]tetrazole
SMILESCc1ccc(SCc2nnnn2-c2ccc(C(F)(F)F)cc2)cc1C
InChIInChI=1S/C17H15F3N4S/c1-11-3-8-15(9-12(11)2)25-10-16-21-22-23-24(16)14-6-4-13(5-7-14)17(18,19)20/h3-9H,10H2,1-2H3
InChIKeyHGDOKXGAKQWLPM-UHFFFAOYSA-N
MW364.40 g/mol
LogP4.59
Rot. Bonds4

About 5-[(3,4-dimethylphenyl)sulfanylmethyl]-1-[4-(trifluoromethyl)phenyl]tetrazole

5-[(3,4-dimethylphenyl)sulfanylmethyl]-1-[4-(trifluoromethyl)phenyl]tetrazole (PubChem CID 55861827) has the molecular formula C17H15F3N4S and a molecular weight of 364.40 g/mol. Its IUPAC name is 5-[(3,4-dimethylphenyl)sulfanylmethyl]-1-[4-(trifluoromethyl)phenyl]tetrazole.

Molecular Properties

Compound Name5-[(3,4-dimethylphenyl)sulfanylmethyl]-1-[4-(trifluoromethyl)phenyl]tetrazole
PubChem CID55861827
Molecular FormulaC17H15F3N4S
Molecular Weight364.40 g/mol
Exact Mass364.10
IUPAC Name5-[(3,4-dimethylphenyl)sulfanylmethyl]-1-[4-(trifluoromethyl)phenyl]tetrazole
SMILESCc1ccc(SCc2nnnn2-c2ccc(C(F)(F)F)cc2)cc1C
InChIInChI=1S/C17H15F3N4S/c1-11-3-8-15(9-12(11)2)25-10-16-21-22-23-24(16)14-6-4-13(5-7-14)17(18,19)20/h3-9H,10H2,1-2H3
InChIKeyHGDOKXGAKQWLPM-UHFFFAOYSA-N
XLogP4.59
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-[4-(trifluoromethyl)phenyl]tetrazole
CID 55861305
2-[(3-methylphenoxy)methyl]-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 52691221
N-methyl-1-[4-(trifluoromethyl)phenyl]-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]methanamine
CID 55857210
1-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
CID 55860028
N-propyl-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]propan-1-amine
CID 87021490
N-[3-[3-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 55860682
3-[(1-phenyltetrazol-5-yl)methylsulfanyl]phenol
CID 104590232
4-amino-2-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
CID 135541580
1-[propan-2-yl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]propan-2-ol
CID 111108025
1,3-bis(prop-2-enyl)-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-1,3,5-triazinane-2,4,6-trione
CID 55861063
2-methyl-6-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylamino]benzamide
CID 87029571
N-ethyl-2-methoxy-N-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]ethanamine
CID 123487323

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethylphenyl)sulfanylmethyl]-1-[4-(trifluoromethyl)phenyl]tetrazole?
The IUPAC name of 5-[(3,4-dimethylphenyl)sulfanylmethyl]-1-[4-(trifluoromethyl)phenyl]tetrazole (CID 55861827) is 5-[(3,4-dimethylphenyl)sulfanylmethyl]-1-[4-(trifluoromethyl)phenyl]tetrazole.
What is the SMILES notation for 5-[(3,4-dimethylphenyl)sulfanylmethyl]-1-[4-(trifluoromethyl)phenyl]tetrazole?
The canonical SMILES for 5-[(3,4-dimethylphenyl)sulfanylmethyl]-1-[4-(trifluoromethyl)phenyl]tetrazole is Cc1ccc(SCc2nnnn2-c2ccc(C(F)(F)F)cc2)cc1C.
What is the InChIKey of 5-[(3,4-dimethylphenyl)sulfanylmethyl]-1-[4-(trifluoromethyl)phenyl]tetrazole?
The InChIKey is HGDOKXGAKQWLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4S/c1-11-3-8-15(9-12(11)2)25-10-16-21-22-23-24(16)14-6-4-13(5-7-14)17(18,19)20/h3-9H,10H2,1-2H3.
What are the key properties of 5-[(3,4-dimethylphenyl)sulfanylmethyl]-1-[4-(trifluoromethyl)phenyl]tetrazole?
5-[(3,4-dimethylphenyl)sulfanylmethyl]-1-[4-(trifluoromethyl)phenyl]tetrazole has a molecular weight of 364.40 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethylphenyl)sulfanylmethyl]-1-[4-(trifluoromethyl)phenyl]tetrazole is sourced from PubChem (CID 55861827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).