N-[(4-cyanophenyl)methyl]-7-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C17H13F3N6O — CID 55993414

IUPACN-[(4-cyanophenyl)methyl]-7-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1ccnc2nc(C(=O)N(Cc3ccc(C#N)cc3)CC(F)(F)F)nn12
InChIInChI=1S/C17H13F3N6O/c1-11-6-7-22-16-23-14(24-26(11)16)15(27)25(10-17(18,19)20)9-13-4-2-12(8-21)3-5-13/h2-7H,9-10H2,1H3
InChIKeyWREDJODUBAFXRL-UHFFFAOYSA-N
MW374.33 g/mol
LogP2.51
Rot. Bonds4

About N-[(4-cyanophenyl)methyl]-7-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

N-[(4-cyanophenyl)methyl]-7-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 55993414) has the molecular formula C17H13F3N6O and a molecular weight of 374.33 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-7-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-7-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID55993414
Molecular FormulaC17H13F3N6O
Molecular Weight374.33 g/mol
Exact Mass374.11
IUPAC NameN-[(4-cyanophenyl)methyl]-7-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1ccnc2nc(C(=O)N(Cc3ccc(C#N)cc3)CC(F)(F)F)nn12
InChIInChI=1S/C17H13F3N6O/c1-11-6-7-22-16-23-14(24-26(11)16)15(27)25(10-17(18,19)20)9-13-4-2-12(8-21)3-5-13/h2-7H,9-10H2,1H3
InChIKeyWREDJODUBAFXRL-UHFFFAOYSA-N
XLogP2.51
TPSA87.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.33
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-7-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-7-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 55993414) is N-[(4-cyanophenyl)methyl]-7-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-7-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-7-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is Cc1ccnc2nc(C(=O)N(Cc3ccc(C#N)cc3)CC(F)(F)F)nn12.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-7-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is WREDJODUBAFXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N6O/c1-11-6-7-22-16-23-14(24-26(11)16)15(27)25(10-17(18,19)20)9-13-4-2-12(8-21)3-5-13/h2-7H,9-10H2,1H3.
What are the key properties of N-[(4-cyanophenyl)methyl]-7-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
N-[(4-cyanophenyl)methyl]-7-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 374.33 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-7-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 55993414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).