3-phenylsulfanyl-4-(trifluoromethyl)-1,2,4-triazole

C9H6F3N3S — CID 139646878

IUPAC3-phenylsulfanyl-4-(trifluoromethyl)-1,2,4-triazole
SMILESFC(F)(F)n1cnnc1Sc1ccccc1
InChIInChI=1S/C9H6F3N3S/c10-9(11,12)15-6-13-14-8(15)16-7-4-2-1-3-5-7/h1-6H
InChIKeyPAPPWAPOSLGXLB-UHFFFAOYSA-N
MW245.23 g/mol
LogP2.91
Rot. Bonds2

About 3-phenylsulfanyl-4-(trifluoromethyl)-1,2,4-triazole

3-phenylsulfanyl-4-(trifluoromethyl)-1,2,4-triazole (PubChem CID 139646878) has the molecular formula C9H6F3N3S and a molecular weight of 245.23 g/mol. Its IUPAC name is 3-phenylsulfanyl-4-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-phenylsulfanyl-4-(trifluoromethyl)-1,2,4-triazole
PubChem CID139646878
Molecular FormulaC9H6F3N3S
Molecular Weight245.23 g/mol
Exact Mass245.02
IUPAC Name3-phenylsulfanyl-4-(trifluoromethyl)-1,2,4-triazole
SMILESFC(F)(F)n1cnnc1Sc1ccccc1
InChIInChI=1S/C9H6F3N3S/c10-9(11,12)15-6-13-14-8(15)16-7-4-2-1-3-5-7/h1-6H
InChIKeyPAPPWAPOSLGXLB-UHFFFAOYSA-N
XLogP2.91
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-phenylsulfanyl-4-(trifluoromethyl)-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

5-Phenylsulfanyl-1h-[1,2,4]triazole
CID 3642649
N-(2-phenylthiotetrafluoroethyl)-1,2,4-triazole
CID 54860590
1-Methyl-5-phenylsulfanyl-1,2,4-triazole
CID 14978346
1-Phenylsulfanyl-1,2,4-triazole
CID 44178272
Bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)-lambda4-sulfane
CID 126611627
3-[(1E)-3-[4-(difluoromethylsulfanyl)phenyl]buta-1,3-dienyl]sulfanyl-4-methyl-1,2,4-triazole
CID 134185460
3-(Benzenesulfinyl)-4-(trifluoromethyl)-1,2,4-triazole
CID 140980187
5-(3-fluorophenyl)sulfanyl-1H-1,2,4-triazole
CID 174857402
1-(Phenylsulfinylmethyl)-1,3,4-triazole
CID 129788529
3-[[4-(Difluoromethylsulfanyl)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazole
CID 49151388
2-Chloro-4-(2,4-difluorophenyl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine
CID 62865961
2-Chloro-4-(2-fluorophenyl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine
CID 62866329

Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanyl-4-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 3-phenylsulfanyl-4-(trifluoromethyl)-1,2,4-triazole (CID 139646878) is 3-phenylsulfanyl-4-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 3-phenylsulfanyl-4-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 3-phenylsulfanyl-4-(trifluoromethyl)-1,2,4-triazole is FC(F)(F)n1cnnc1Sc1ccccc1.
What is the InChIKey of 3-phenylsulfanyl-4-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is PAPPWAPOSLGXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3S/c10-9(11,12)15-6-13-14-8(15)16-7-4-2-1-3-5-7/h1-6H.
What are the key properties of 3-phenylsulfanyl-4-(trifluoromethyl)-1,2,4-triazole?
3-phenylsulfanyl-4-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 245.23 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanyl-4-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 139646878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).