[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)phenyl]methanamine

C11H11F3N4S — CID 61346300

IUPAC[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)phenyl]methanamine
SMILESCc1nc(Sc2ccc(CN)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C11H11F3N4S/c1-6-16-10(18-17-6)19-8-3-2-7(5-15)9(4-8)11(12,13)14/h2-4H,5,15H2,1H3,(H,16,17,18)
InChIKeyQKMOFVFWZITXPR-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.74
Rot. Bonds3

About [4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)phenyl]methanamine

[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)phenyl]methanamine (PubChem CID 61346300) has the molecular formula C11H11F3N4S and a molecular weight of 288.30 g/mol. Its IUPAC name is [4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound Name[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)phenyl]methanamine
PubChem CID61346300
Molecular FormulaC11H11F3N4S
Molecular Weight288.30 g/mol
Exact Mass288.07
IUPAC Name[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)phenyl]methanamine
SMILESCc1nc(Sc2ccc(CN)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C11H11F3N4S/c1-6-16-10(18-17-6)19-8-3-2-7(5-15)9(4-8)11(12,13)14/h2-4H,5,15H2,1H3,(H,16,17,18)
InChIKeyQKMOFVFWZITXPR-UHFFFAOYSA-N
XLogP2.74
TPSA67.59 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 ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of [4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)phenyl]methanamine (CID 61346300) is [4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for [4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for [4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)phenyl]methanamine is Cc1nc(Sc2ccc(CN)c(C(F)(F)F)c2)n[nH]1.
What is the InChIKey of [4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)phenyl]methanamine?
The InChIKey is QKMOFVFWZITXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4S/c1-6-16-10(18-17-6)19-8-3-2-7(5-15)9(4-8)11(12,13)14/h2-4H,5,15H2,1H3,(H,16,17,18).
What are the key properties of [4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)phenyl]methanamine?
[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)phenyl]methanamine has a molecular weight of 288.30 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 61346300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).