5-(1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine

C8H9F3N6 — CID 167806099

IUPAC5-(1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine
SMILESCn1cc(-c2nc(NCC(F)(F)F)n[nH]2)cn1
InChIInChI=1S/C8H9F3N6/c1-17-3-5(2-13-17)6-14-7(16-15-6)12-4-8(9,10)11/h2-3H,4H2,1H3,(H2,12,14,15,16)
InChIKeyNNVHUSAUEKWXHB-UHFFFAOYSA-N
MW246.20 g/mol
LogP1.18
Rot. Bonds3

About 5-(1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine

5-(1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine (PubChem CID 167806099) has the molecular formula C8H9F3N6 and a molecular weight of 246.20 g/mol. Its IUPAC name is 5-(1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine
PubChem CID167806099
Molecular FormulaC8H9F3N6
Molecular Weight246.20 g/mol
Exact Mass246.08
IUPAC Name5-(1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine
SMILESCn1cc(-c2nc(NCC(F)(F)F)n[nH]2)cn1
InChIInChI=1S/C8H9F3N6/c1-17-3-5(2-13-17)6-14-7(16-15-6)12-4-8(9,10)11/h2-3H,4H2,1H3,(H2,12,14,15,16)
InChIKeyNNVHUSAUEKWXHB-UHFFFAOYSA-N
XLogP1.18
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.20
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-(1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine (CID 167806099) is 5-(1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine is Cn1cc(-c2nc(NCC(F)(F)F)n[nH]2)cn1.
What is the InChIKey of 5-(1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine?
The InChIKey is NNVHUSAUEKWXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N6/c1-17-3-5(2-13-17)6-14-7(16-15-6)12-4-8(9,10)11/h2-3H,4H2,1H3,(H2,12,14,15,16).
What are the key properties of 5-(1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine?
5-(1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine has a molecular weight of 246.20 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 167806099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).