2-(4-chlorophenyl)-6-[2-(3-methyltriazol-4-yl)ethenyl]pyrimidine-4-carboxylic acid

C16H12ClN5O2 — CID 154743984

IUPAC2-(4-chlorophenyl)-6-[2-(3-methyltriazol-4-yl)ethenyl]pyrimidine-4-carboxylic acid
SMILESCn1nncc1C=Cc1cc(C(=O)O)nc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C16H12ClN5O2/c1-22-13(9-18-21-22)7-6-12-8-14(16(23)24)20-15(19-12)10-2-4-11(17)5-3-10/h2-9H,1H3,(H,23,24)
InChIKeyCPDVKDBEQUFNEU-UHFFFAOYSA-N
MW341.76 g/mol
LogP2.79
Rot. Bonds4

About 2-(4-chlorophenyl)-6-[2-(3-methyltriazol-4-yl)ethenyl]pyrimidine-4-carboxylic acid

2-(4-chlorophenyl)-6-[2-(3-methyltriazol-4-yl)ethenyl]pyrimidine-4-carboxylic acid (PubChem CID 154743984) has the molecular formula C16H12ClN5O2 and a molecular weight of 341.76 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-6-[2-(3-methyltriazol-4-yl)ethenyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-6-[2-(3-methyltriazol-4-yl)ethenyl]pyrimidine-4-carboxylic acid
PubChem CID154743984
Molecular FormulaC16H12ClN5O2
Molecular Weight341.76 g/mol
Exact Mass341.07
IUPAC Name2-(4-chlorophenyl)-6-[2-(3-methyltriazol-4-yl)ethenyl]pyrimidine-4-carboxylic acid
SMILESCn1nncc1C=Cc1cc(C(=O)O)nc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C16H12ClN5O2/c1-22-13(9-18-21-22)7-6-12-8-14(16(23)24)20-15(19-12)10-2-4-11(17)5-3-10/h2-9H,1H3,(H,23,24)
InChIKeyCPDVKDBEQUFNEU-UHFFFAOYSA-N
XLogP2.79
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.76
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-6-[2-(3-methyltriazol-4-yl)ethenyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-(4-chlorophenyl)-6-[2-(3-methyltriazol-4-yl)ethenyl]pyrimidine-4-carboxylic acid (CID 154743984) is 2-(4-chlorophenyl)-6-[2-(3-methyltriazol-4-yl)ethenyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-6-[2-(3-methyltriazol-4-yl)ethenyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(4-chlorophenyl)-6-[2-(3-methyltriazol-4-yl)ethenyl]pyrimidine-4-carboxylic acid is Cn1nncc1C=Cc1cc(C(=O)O)nc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 2-(4-chlorophenyl)-6-[2-(3-methyltriazol-4-yl)ethenyl]pyrimidine-4-carboxylic acid?
The InChIKey is CPDVKDBEQUFNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5O2/c1-22-13(9-18-21-22)7-6-12-8-14(16(23)24)20-15(19-12)10-2-4-11(17)5-3-10/h2-9H,1H3,(H,23,24).
What are the key properties of 2-(4-chlorophenyl)-6-[2-(3-methyltriazol-4-yl)ethenyl]pyrimidine-4-carboxylic acid?
2-(4-chlorophenyl)-6-[2-(3-methyltriazol-4-yl)ethenyl]pyrimidine-4-carboxylic acid has a molecular weight of 341.76 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-6-[2-(3-methyltriazol-4-yl)ethenyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 154743984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).