2-[2-[1-(3,4-dichlorophenyl)triazol-4-yl]ethenyl]-3H-pyrido[3,4-d]pyrimidin-4-one

C17H10Cl2N6O — CID 136529824

IUPAC2-[2-[1-(3,4-dichlorophenyl)triazol-4-yl]ethenyl]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(C=Cc2cn(-c3ccc(Cl)c(Cl)c3)nn2)nc2cnccc12
InChIInChI=1S/C17H10Cl2N6O/c18-13-3-2-11(7-14(13)19)25-9-10(23-24-25)1-4-16-21-15-8-20-6-5-12(15)17(26)22-16/h1-9H,(H,21,22,26)
InChIKeyWRGNDENBIVWMDG-UHFFFAOYSA-N
MW385.21 g/mol
LogP3.38
Rot. Bonds3

About 2-[2-[1-(3,4-dichlorophenyl)triazol-4-yl]ethenyl]-3H-pyrido[3,4-d]pyrimidin-4-one

2-[2-[1-(3,4-dichlorophenyl)triazol-4-yl]ethenyl]-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 136529824) has the molecular formula C17H10Cl2N6O and a molecular weight of 385.21 g/mol. Its IUPAC name is 2-[2-[1-(3,4-dichlorophenyl)triazol-4-yl]ethenyl]-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-[1-(3,4-dichlorophenyl)triazol-4-yl]ethenyl]-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID136529824
Molecular FormulaC17H10Cl2N6O
Molecular Weight385.21 g/mol
Exact Mass384.03
IUPAC Name2-[2-[1-(3,4-dichlorophenyl)triazol-4-yl]ethenyl]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(C=Cc2cn(-c3ccc(Cl)c(Cl)c3)nn2)nc2cnccc12
InChIInChI=1S/C17H10Cl2N6O/c18-13-3-2-11(7-14(13)19)25-9-10(23-24-25)1-4-16-21-15-8-20-6-5-12(15)17(26)22-16/h1-9H,(H,21,22,26)
InChIKeyWRGNDENBIVWMDG-UHFFFAOYSA-N
XLogP3.38
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.21
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(3,4-dichlorophenyl)triazol-4-yl]ethenyl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[2-[1-(3,4-dichlorophenyl)triazol-4-yl]ethenyl]-3H-pyrido[3,4-d]pyrimidin-4-one (CID 136529824) is 2-[2-[1-(3,4-dichlorophenyl)triazol-4-yl]ethenyl]-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-[1-(3,4-dichlorophenyl)triazol-4-yl]ethenyl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-[1-(3,4-dichlorophenyl)triazol-4-yl]ethenyl]-3H-pyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(C=Cc2cn(-c3ccc(Cl)c(Cl)c3)nn2)nc2cnccc12.
What is the InChIKey of 2-[2-[1-(3,4-dichlorophenyl)triazol-4-yl]ethenyl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is WRGNDENBIVWMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2N6O/c18-13-3-2-11(7-14(13)19)25-9-10(23-24-25)1-4-16-21-15-8-20-6-5-12(15)17(26)22-16/h1-9H,(H,21,22,26).
What are the key properties of 2-[2-[1-(3,4-dichlorophenyl)triazol-4-yl]ethenyl]-3H-pyrido[3,4-d]pyrimidin-4-one?
2-[2-[1-(3,4-dichlorophenyl)triazol-4-yl]ethenyl]-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 385.21 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(3,4-dichlorophenyl)triazol-4-yl]ethenyl]-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136529824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).