3-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one

C17H10F3N7O3 — CID 127047711

IUPAC3-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESO=c1c2ccc(C(F)(F)F)nc2ncn1Cc1cn(-c2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C17H10F3N7O3/c18-17(19,20)14-6-5-13-15(22-14)21-9-25(16(13)28)7-10-8-26(24-23-10)11-1-3-12(4-2-11)27(29)30/h1-6,8-9H,7H2
InChIKeyZCRJWVJFOSNSPQ-UHFFFAOYSA-N
MW417.31 g/mol
LogP2.35
Rot. Bonds4

About 3-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one

3-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (PubChem CID 127047711) has the molecular formula C17H10F3N7O3 and a molecular weight of 417.31 g/mol. Its IUPAC name is 3-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
PubChem CID127047711
Molecular FormulaC17H10F3N7O3
Molecular Weight417.31 g/mol
Exact Mass417.08
IUPAC Name3-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESO=c1c2ccc(C(F)(F)F)nc2ncn1Cc1cn(-c2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C17H10F3N7O3/c18-17(19,20)14-6-5-13-15(22-14)21-9-25(16(13)28)7-10-8-26(24-23-10)11-1-3-12(4-2-11)27(29)30/h1-6,8-9H,7H2
InChIKeyZCRJWVJFOSNSPQ-UHFFFAOYSA-N
XLogP2.35
TPSA121.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.31
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (CID 127047711) is 3-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is O=c1c2ccc(C(F)(F)F)nc2ncn1Cc1cn(-c2ccc([N+](=O)[O-])cc2)nn1.
What is the InChIKey of 3-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is ZCRJWVJFOSNSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3N7O3/c18-17(19,20)14-6-5-13-15(22-14)21-9-25(16(13)28)7-10-8-26(24-23-10)11-1-3-12(4-2-11)27(29)30/h1-6,8-9H,7H2.
What are the key properties of 3-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
3-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 417.31 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-nitrophenyl)triazol-4-yl]methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 127047711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).