4-cyclopropyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine

C13H13F3N4S — CID 39076201

IUPAC4-cyclopropyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine
SMILESNc1nnc(SCc2cccc(C(F)(F)F)c2)n1C1CC1
InChIInChI=1S/C13H13F3N4S/c14-13(15,16)9-3-1-2-8(6-9)7-21-12-19-18-11(17)20(12)10-4-5-10/h1-3,6,10H,4-5,7H2,(H2,17,18)
InChIKeyIQJJVVHLYXGVNJ-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.51
Rot. Bonds4

About 4-cyclopropyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine

4-cyclopropyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine (PubChem CID 39076201) has the molecular formula C13H13F3N4S and a molecular weight of 314.34 g/mol. Its IUPAC name is 4-cyclopropyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name4-cyclopropyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine
PubChem CID39076201
Molecular FormulaC13H13F3N4S
Molecular Weight314.34 g/mol
Exact Mass314.08
IUPAC Name4-cyclopropyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine
SMILESNc1nnc(SCc2cccc(C(F)(F)F)c2)n1C1CC1
InChIInChI=1S/C13H13F3N4S/c14-13(15,16)9-3-1-2-8(6-9)7-21-12-19-18-11(17)20(12)10-4-5-10/h1-3,6,10H,4-5,7H2,(H2,17,18)
InChIKeyIQJJVVHLYXGVNJ-UHFFFAOYSA-N
XLogP3.51
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 39075758
1-cyclopentyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazole
CID 52520611
3-cyclohexyl-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 17303270
3-tert-butyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 35975987
3-(2-fluorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 2034904
4-cyclopropyl-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-amine
CID 38667321
3-ethyl-4-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 19716780
1-benzyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazole
CID 52529564
4-[4-cyclopropyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 24670996
7-(4-methoxyphenyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6-dihydroimidazo[2,1-c][1,2,4]triazole
CID 27443460
4-methyl-3-thiophen-2-yl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 2001525
3-(3,4-dimethoxyphenyl)-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 19730880

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine?
The IUPAC name of 4-cyclopropyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine (CID 39076201) is 4-cyclopropyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 4-cyclopropyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 4-cyclopropyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine is Nc1nnc(SCc2cccc(C(F)(F)F)c2)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine?
The InChIKey is IQJJVVHLYXGVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4S/c14-13(15,16)9-3-1-2-8(6-9)7-21-12-19-18-11(17)20(12)10-4-5-10/h1-3,6,10H,4-5,7H2,(H2,17,18).
What are the key properties of 4-cyclopropyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine?
4-cyclopropyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine has a molecular weight of 314.34 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 39076201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).