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

C5H7F3N4 — CID 83875298

IUPAC[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanamine
SMILESCn1nc(C(F)(F)F)nc1CN
InChIInChI=1S/C5H7F3N4/c1-12-3(2-9)10-4(11-12)5(6,7)8/h2,9H2,1H3
InChIKeySKNITZFAADHFDK-UHFFFAOYSA-N
MW180.13 g/mol
LogP0.29
Rot. Bonds1

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

[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanamine (PubChem CID 83875298) has the molecular formula C5H7F3N4 and a molecular weight of 180.13 g/mol. Its IUPAC name is [2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanamine
PubChem CID83875298
Molecular FormulaC5H7F3N4
Molecular Weight180.13 g/mol
Exact Mass180.06
IUPAC Name[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanamine
SMILESCn1nc(C(F)(F)F)nc1CN
InChIInChI=1S/C5H7F3N4/c1-12-3(2-9)10-4(11-12)5(6,7)8/h2,9H2,1H3
InChIKeySKNITZFAADHFDK-UHFFFAOYSA-N
XLogP0.29
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.13
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanamine (CID 83875298) is [2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanamine is Cn1nc(C(F)(F)F)nc1CN.
What is the InChIKey of [2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanamine?
The InChIKey is SKNITZFAADHFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3N4/c1-12-3(2-9)10-4(11-12)5(6,7)8/h2,9H2,1H3.
What are the key properties of [2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanamine?
[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanamine has a molecular weight of 180.13 g/mol, XLogP of 0.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 83875298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).