[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride

C4H6ClF3N4 — CID 75480800

IUPAC[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride
SMILESCl.NCc1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C4H5F3N4.ClH/c5-4(6,7)3-9-2(1-8)10-11-3;/h1,8H2,(H,9,10,11);1H
InChIKeyXDDZIMVDOKJDSC-UHFFFAOYSA-N
MW202.57 g/mol
LogP0.70
Rot. Bonds1

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

[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride (PubChem CID 75480800) has the molecular formula C4H6ClF3N4 and a molecular weight of 202.57 g/mol. Its IUPAC name is [3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride
PubChem CID75480800
Molecular FormulaC4H6ClF3N4
Molecular Weight202.57 g/mol
Exact Mass202.02
IUPAC Name[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride
SMILESCl.NCc1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C4H5F3N4.ClH/c5-4(6,7)3-9-2(1-8)10-11-3;/h1,8H2,(H,9,10,11);1H
InChIKeyXDDZIMVDOKJDSC-UHFFFAOYSA-N
XLogP0.70
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.57
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride?
The IUPAC name of [3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride (CID 75480800) is [3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride.
What is the SMILES notation for [3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride?
The canonical SMILES for [3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride is Cl.NCc1nc(C(F)(F)F)n[nH]1.
What is the InChIKey of [3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride?
The InChIKey is XDDZIMVDOKJDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3N4.ClH/c5-4(6,7)3-9-2(1-8)10-11-3;/h1,8H2,(H,9,10,11);1H.
What are the key properties of [3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride?
[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride has a molecular weight of 202.57 g/mol, XLogP of 0.70, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride is sourced from PubChem (CID 75480800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).