6-chloro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine

C9H8ClF3N6 — CID 114168059

IUPAC6-chloro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCC(Nc1cc(Cl)nc(C(F)(F)F)n1)c1ncn[nH]1
InChIInChI=1S/C9H8ClF3N6/c1-4(7-14-3-15-19-7)16-6-2-5(10)17-8(18-6)9(11,12)13/h2-4H,1H3,(H,14,15,19)(H,16,17,18)
InChIKeyXTUPWPQHDCBZEP-UHFFFAOYSA-N
MW292.65 g/mol
LogP2.44
Rot. Bonds3

About 6-chloro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine

6-chloro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 114168059) has the molecular formula C9H8ClF3N6 and a molecular weight of 292.65 g/mol. Its IUPAC name is 6-chloro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine
PubChem CID114168059
Molecular FormulaC9H8ClF3N6
Molecular Weight292.65 g/mol
Exact Mass292.05
IUPAC Name6-chloro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCC(Nc1cc(Cl)nc(C(F)(F)F)n1)c1ncn[nH]1
InChIInChI=1S/C9H8ClF3N6/c1-4(7-14-3-15-19-7)16-6-2-5(10)17-8(18-6)9(11,12)13/h2-4H,1H3,(H,14,15,19)(H,16,17,18)
InChIKeyXTUPWPQHDCBZEP-UHFFFAOYSA-N
XLogP2.44
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.65
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 6-chloro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine (CID 114168059) is 6-chloro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine is CC(Nc1cc(Cl)nc(C(F)(F)F)n1)c1ncn[nH]1.
What is the InChIKey of 6-chloro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is XTUPWPQHDCBZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF3N6/c1-4(7-14-3-15-19-7)16-6-2-5(10)17-8(18-6)9(11,12)13/h2-4H,1H3,(H,14,15,19)(H,16,17,18).
What are the key properties of 6-chloro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine?
6-chloro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 292.65 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 114168059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).