5-(chloromethyl)-N-(2-methylprop-2-enyl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C16H13ClF3N5 — CID 91160362

IUPAC5-(chloromethyl)-N-(2-methylprop-2-enyl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESC=C(C)CNc1c(-c2c(F)cc(F)cc2F)c(CCl)nc2ncnn12
InChIInChI=1S/C16H13ClF3N5/c1-8(2)6-21-15-14(13-10(19)3-9(18)4-11(13)20)12(5-17)24-16-22-7-23-25(15)16/h3-4,7,21H,1,5-6H2,2H3
InChIKeyFREALKCLEHVODO-UHFFFAOYSA-N
MW367.76 g/mol
LogP3.94
Rot. Bonds5

About 5-(chloromethyl)-N-(2-methylprop-2-enyl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

5-(chloromethyl)-N-(2-methylprop-2-enyl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 91160362) has the molecular formula C16H13ClF3N5 and a molecular weight of 367.76 g/mol. Its IUPAC name is 5-(chloromethyl)-N-(2-methylprop-2-enyl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-(chloromethyl)-N-(2-methylprop-2-enyl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID91160362
Molecular FormulaC16H13ClF3N5
Molecular Weight367.76 g/mol
Exact Mass367.08
IUPAC Name5-(chloromethyl)-N-(2-methylprop-2-enyl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESC=C(C)CNc1c(-c2c(F)cc(F)cc2F)c(CCl)nc2ncnn12
InChIInChI=1S/C16H13ClF3N5/c1-8(2)6-21-15-14(13-10(19)3-9(18)4-11(13)20)12(5-17)24-16-22-7-23-25(15)16/h3-4,7,21H,1,5-6H2,2H3
InChIKeyFREALKCLEHVODO-UHFFFAOYSA-N
XLogP3.94
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.76
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-N-(2-methylprop-2-enyl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-(chloromethyl)-N-(2-methylprop-2-enyl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 91160362) is 5-(chloromethyl)-N-(2-methylprop-2-enyl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-(chloromethyl)-N-(2-methylprop-2-enyl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-(chloromethyl)-N-(2-methylprop-2-enyl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is C=C(C)CNc1c(-c2c(F)cc(F)cc2F)c(CCl)nc2ncnn12.
What is the InChIKey of 5-(chloromethyl)-N-(2-methylprop-2-enyl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is FREALKCLEHVODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N5/c1-8(2)6-21-15-14(13-10(19)3-9(18)4-11(13)20)12(5-17)24-16-22-7-23-25(15)16/h3-4,7,21H,1,5-6H2,2H3.
What are the key properties of 5-(chloromethyl)-N-(2-methylprop-2-enyl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
5-(chloromethyl)-N-(2-methylprop-2-enyl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 367.76 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-N-(2-methylprop-2-enyl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 91160362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).