[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)-3-pyridinyl]methanamine

C11H12F3N5S — CID 79876945

IUPAC[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)-3-pyridinyl]methanamine
SMILESCc1nnc(Sc2nc(C(F)(F)F)ccc2CN)n1C
InChIInChI=1S/C11H12F3N5S/c1-6-17-18-10(19(6)2)20-9-7(5-15)3-4-8(16-9)11(12,13)14/h3-4H,5,15H2,1-2H3
InChIKeyLZVYTZFEGKSHDU-UHFFFAOYSA-N
MW303.31 g/mol
LogP2.15
Rot. Bonds3

About [2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)-3-pyridinyl]methanamine

[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)-3-pyridinyl]methanamine (PubChem CID 79876945) has the molecular formula C11H12F3N5S and a molecular weight of 303.31 g/mol. Its IUPAC name is [2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)-3-pyridinyl]methanamine.

Molecular Properties

Compound Name[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)-3-pyridinyl]methanamine
PubChem CID79876945
Molecular FormulaC11H12F3N5S
Molecular Weight303.31 g/mol
Exact Mass303.08
IUPAC Name[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)-3-pyridinyl]methanamine
SMILESCc1nnc(Sc2nc(C(F)(F)F)ccc2CN)n1C
InChIInChI=1S/C11H12F3N5S/c1-6-17-18-10(19(6)2)20-9-7(5-15)3-4-8(16-9)11(12,13)14/h3-4H,5,15H2,1-2H3
InChIKeyLZVYTZFEGKSHDU-UHFFFAOYSA-N
XLogP2.15
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)-3-pyridinyl]methanamine?
The IUPAC name of [2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)-3-pyridinyl]methanamine (CID 79876945) is [2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)-3-pyridinyl]methanamine.
What is the SMILES notation for [2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)-3-pyridinyl]methanamine?
The canonical SMILES for [2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)-3-pyridinyl]methanamine is Cc1nnc(Sc2nc(C(F)(F)F)ccc2CN)n1C.
What is the InChIKey of [2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)-3-pyridinyl]methanamine?
The InChIKey is LZVYTZFEGKSHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N5S/c1-6-17-18-10(19(6)2)20-9-7(5-15)3-4-8(16-9)11(12,13)14/h3-4H,5,15H2,1-2H3.
What are the key properties of [2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)-3-pyridinyl]methanamine?
[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)-3-pyridinyl]methanamine has a molecular weight of 303.31 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)-3-pyridinyl]methanamine is sourced from PubChem (CID 79876945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).