3-methyl-4-[[2-(trifluoromethyl)phenyl]methylamino]-1H-1,2,4-triazole-5-thione

C11H11F3N4S — CID 4726735

IUPAC3-methyl-4-[[2-(trifluoromethyl)phenyl]methylamino]-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1NCc1ccccc1C(F)(F)F
InChIInChI=1S/C11H11F3N4S/c1-7-16-17-10(19)18(7)15-6-8-4-2-3-5-9(8)11(12,13)14/h2-5,15H,6H2,1H3,(H,17,19)
InChIKeyPIEPRSMMDFORCD-UHFFFAOYSA-N
MW288.30 g/mol
LogP3.01
Rot. Bonds3

About 3-methyl-4-[[2-(trifluoromethyl)phenyl]methylamino]-1H-1,2,4-triazole-5-thione

3-methyl-4-[[2-(trifluoromethyl)phenyl]methylamino]-1H-1,2,4-triazole-5-thione (PubChem CID 4726735) has the molecular formula C11H11F3N4S and a molecular weight of 288.30 g/mol. Its IUPAC name is 3-methyl-4-[[2-(trifluoromethyl)phenyl]methylamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-methyl-4-[[2-(trifluoromethyl)phenyl]methylamino]-1H-1,2,4-triazole-5-thione
PubChem CID4726735
Molecular FormulaC11H11F3N4S
Molecular Weight288.30 g/mol
Exact Mass288.07
IUPAC Name3-methyl-4-[[2-(trifluoromethyl)phenyl]methylamino]-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1NCc1ccccc1C(F)(F)F
InChIInChI=1S/C11H11F3N4S/c1-7-16-17-10(19)18(7)15-6-8-4-2-3-5-9(8)11(12,13)14/h2-5,15H,6H2,1H3,(H,17,19)
InChIKeyPIEPRSMMDFORCD-UHFFFAOYSA-N
XLogP3.01
TPSA45.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione
CID 64571746
N-methyl-1-[2-(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 14509279
3,5-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-4-amine
CID 43547425
4-anilino-3-methyl-1H-1,2,4-triazole-5-thione
CID 10954722
3-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
CID 66274945
4-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-amine
CID 80503081
2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 62880800
4-[(2-ethoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 4725888
N-ethoxy-1-[2-(trifluoromethyl)phenyl]methanamine
CID 115279415
N-[[2-(trifluoromethyl)phenyl]methyl]-2H-tetrazol-5-amine
CID 4726734
4-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 66540754
4-[[2-(difluoromethyl)quinazolin-4-yl]amino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 139015841

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[2-(trifluoromethyl)phenyl]methylamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-methyl-4-[[2-(trifluoromethyl)phenyl]methylamino]-1H-1,2,4-triazole-5-thione (CID 4726735) is 3-methyl-4-[[2-(trifluoromethyl)phenyl]methylamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-methyl-4-[[2-(trifluoromethyl)phenyl]methylamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-methyl-4-[[2-(trifluoromethyl)phenyl]methylamino]-1H-1,2,4-triazole-5-thione is Cc1n[nH]c(=S)n1NCc1ccccc1C(F)(F)F.
What is the InChIKey of 3-methyl-4-[[2-(trifluoromethyl)phenyl]methylamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is PIEPRSMMDFORCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4S/c1-7-16-17-10(19)18(7)15-6-8-4-2-3-5-9(8)11(12,13)14/h2-5,15H,6H2,1H3,(H,17,19).
What are the key properties of 3-methyl-4-[[2-(trifluoromethyl)phenyl]methylamino]-1H-1,2,4-triazole-5-thione?
3-methyl-4-[[2-(trifluoromethyl)phenyl]methylamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 288.30 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[2-(trifluoromethyl)phenyl]methylamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4726735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).