N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C16H8F3N5O3 — CID 1169188

IUPACN-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1)c1nc2ncccn2n1
InChIInChI=1S/C16H8F3N5O3/c17-16(18,19)10-7-12(25)27-11-6-8(2-3-9(10)11)21-14(26)13-22-15-20-4-1-5-24(15)23-13/h1-7H,(H,21,26)
InChIKeyLPJBLOPBEPMVBW-UHFFFAOYSA-N
MW375.27 g/mol
LogP2.50
Rot. Bonds2

About N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1169188) has the molecular formula C16H8F3N5O3 and a molecular weight of 375.27 g/mol. Its IUPAC name is N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1169188
Molecular FormulaC16H8F3N5O3
Molecular Weight375.27 g/mol
Exact Mass375.06
IUPAC NameN-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1)c1nc2ncccn2n1
InChIInChI=1S/C16H8F3N5O3/c17-16(18,19)10-7-12(25)27-11-6-8(2-3-9(10)11)21-14(26)13-22-15-20-4-1-5-24(15)23-13/h1-7H,(H,21,26)
InChIKeyLPJBLOPBEPMVBW-UHFFFAOYSA-N
XLogP2.50
TPSA102.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.27
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 1169188) is N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is O=C(Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1)c1nc2ncccn2n1.
What is the InChIKey of N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is LPJBLOPBEPMVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F3N5O3/c17-16(18,19)10-7-12(25)27-11-6-8(2-3-9(10)11)21-14(26)13-22-15-20-4-1-5-24(15)23-13/h1-7H,(H,21,26).
What are the key properties of N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 375.27 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1169188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).