6-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine

C8H6ClF3N6 — CID 106193155

IUPAC6-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine
SMILESFC(F)(F)c1nc(Cl)cc(NCc2ncn[nH]2)n1
InChIInChI=1S/C8H6ClF3N6/c9-4-1-5(13-2-6-14-3-15-18-6)17-7(16-4)8(10,11)12/h1,3H,2H2,(H,13,16,17)(H,14,15,18)
InChIKeyPLSZZPDKBIXTKU-UHFFFAOYSA-N
MW278.63 g/mol
LogP1.88
Rot. Bonds3

About 6-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine

6-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 106193155) has the molecular formula C8H6ClF3N6 and a molecular weight of 278.63 g/mol. Its IUPAC name is 6-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine
PubChem CID106193155
Molecular FormulaC8H6ClF3N6
Molecular Weight278.63 g/mol
Exact Mass278.03
IUPAC Name6-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine
SMILESFC(F)(F)c1nc(Cl)cc(NCc2ncn[nH]2)n1
InChIInChI=1S/C8H6ClF3N6/c9-4-1-5(13-2-6-14-3-15-18-6)17-7(16-4)8(10,11)12/h1,3H,2H2,(H,13,16,17)(H,14,15,18)
InChIKeyPLSZZPDKBIXTKU-UHFFFAOYSA-N
XLogP1.88
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.63
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 6-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine (CID 106193155) is 6-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine is FC(F)(F)c1nc(Cl)cc(NCc2ncn[nH]2)n1.
What is the InChIKey of 6-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is PLSZZPDKBIXTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF3N6/c9-4-1-5(13-2-6-14-3-15-18-6)17-7(16-4)8(10,11)12/h1,3H,2H2,(H,13,16,17)(H,14,15,18).
What are the key properties of 6-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine?
6-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 278.63 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 106193155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).