N-(2-chloro-4-methylphenyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide

C14H13ClF3N5O — CID 166212147

IUPACN-(2-chloro-4-methylphenyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
SMILESCc1ccc(NC(=O)N2CCn3c(nnc3C(F)(F)F)C2)c(Cl)c1
InChIInChI=1S/C14H13ClF3N5O/c1-8-2-3-10(9(15)6-8)19-13(24)22-4-5-23-11(7-22)20-21-12(23)14(16,17)18/h2-3,6H,4-5,7H2,1H3,(H,19,24)
InChIKeyKETGIMATUMNGPR-UHFFFAOYSA-N
MW359.74 g/mol
LogP3.31
Rot. Bonds1

About N-(2-chloro-4-methylphenyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide

N-(2-chloro-4-methylphenyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide (PubChem CID 166212147) has the molecular formula C14H13ClF3N5O and a molecular weight of 359.74 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
PubChem CID166212147
Molecular FormulaC14H13ClF3N5O
Molecular Weight359.74 g/mol
Exact Mass359.08
IUPAC NameN-(2-chloro-4-methylphenyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
SMILESCc1ccc(NC(=O)N2CCn3c(nnc3C(F)(F)F)C2)c(Cl)c1
InChIInChI=1S/C14H13ClF3N5O/c1-8-2-3-10(9(15)6-8)19-13(24)22-4-5-23-11(7-22)20-21-12(23)14(16,17)18/h2-3,6H,4-5,7H2,1H3,(H,19,24)
InChIKeyKETGIMATUMNGPR-UHFFFAOYSA-N
XLogP3.31
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.74
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide (CID 166212147) is N-(2-chloro-4-methylphenyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide is Cc1ccc(NC(=O)N2CCn3c(nnc3C(F)(F)F)C2)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide?
The InChIKey is KETGIMATUMNGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3N5O/c1-8-2-3-10(9(15)6-8)19-13(24)22-4-5-23-11(7-22)20-21-12(23)14(16,17)18/h2-3,6H,4-5,7H2,1H3,(H,19,24).
What are the key properties of N-(2-chloro-4-methylphenyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide?
N-(2-chloro-4-methylphenyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide has a molecular weight of 359.74 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide is sourced from PubChem (CID 166212147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).