[1-(4-chlorophenyl)triazol-4-yl]methyl 2,4-dimethylpyrimidine-5-carboxylate

C16H14ClN5O2 — CID 75472429

IUPAC[1-(4-chlorophenyl)triazol-4-yl]methyl 2,4-dimethylpyrimidine-5-carboxylate
SMILESCc1ncc(C(=O)OCc2cn(-c3ccc(Cl)cc3)nn2)c(C)n1
InChIInChI=1S/C16H14ClN5O2/c1-10-15(7-18-11(2)19-10)16(23)24-9-13-8-22(21-20-13)14-5-3-12(17)4-6-14/h3-8H,9H2,1-2H3
InChIKeyPSHRAGLLHWOMQP-UHFFFAOYSA-N
MW343.77 g/mol
LogP2.68
Rot. Bonds4

About [1-(4-chlorophenyl)triazol-4-yl]methyl 2,4-dimethylpyrimidine-5-carboxylate

[1-(4-chlorophenyl)triazol-4-yl]methyl 2,4-dimethylpyrimidine-5-carboxylate (PubChem CID 75472429) has the molecular formula C16H14ClN5O2 and a molecular weight of 343.77 g/mol. Its IUPAC name is [1-(4-chlorophenyl)triazol-4-yl]methyl 2,4-dimethylpyrimidine-5-carboxylate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)triazol-4-yl]methyl 2,4-dimethylpyrimidine-5-carboxylate
PubChem CID75472429
Molecular FormulaC16H14ClN5O2
Molecular Weight343.77 g/mol
Exact Mass343.08
IUPAC Name[1-(4-chlorophenyl)triazol-4-yl]methyl 2,4-dimethylpyrimidine-5-carboxylate
SMILESCc1ncc(C(=O)OCc2cn(-c3ccc(Cl)cc3)nn2)c(C)n1
InChIInChI=1S/C16H14ClN5O2/c1-10-15(7-18-11(2)19-10)16(23)24-9-13-8-22(21-20-13)14-5-3-12(17)4-6-14/h3-8H,9H2,1-2H3
InChIKeyPSHRAGLLHWOMQP-UHFFFAOYSA-N
XLogP2.68
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)triazol-4-yl]methyl 2,4-dimethylpyrimidine-5-carboxylate?
The IUPAC name of [1-(4-chlorophenyl)triazol-4-yl]methyl 2,4-dimethylpyrimidine-5-carboxylate (CID 75472429) is [1-(4-chlorophenyl)triazol-4-yl]methyl 2,4-dimethylpyrimidine-5-carboxylate.
What is the SMILES notation for [1-(4-chlorophenyl)triazol-4-yl]methyl 2,4-dimethylpyrimidine-5-carboxylate?
The canonical SMILES for [1-(4-chlorophenyl)triazol-4-yl]methyl 2,4-dimethylpyrimidine-5-carboxylate is Cc1ncc(C(=O)OCc2cn(-c3ccc(Cl)cc3)nn2)c(C)n1.
What is the InChIKey of [1-(4-chlorophenyl)triazol-4-yl]methyl 2,4-dimethylpyrimidine-5-carboxylate?
The InChIKey is PSHRAGLLHWOMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O2/c1-10-15(7-18-11(2)19-10)16(23)24-9-13-8-22(21-20-13)14-5-3-12(17)4-6-14/h3-8H,9H2,1-2H3.
What are the key properties of [1-(4-chlorophenyl)triazol-4-yl]methyl 2,4-dimethylpyrimidine-5-carboxylate?
[1-(4-chlorophenyl)triazol-4-yl]methyl 2,4-dimethylpyrimidine-5-carboxylate has a molecular weight of 343.77 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)triazol-4-yl]methyl 2,4-dimethylpyrimidine-5-carboxylate is sourced from PubChem (CID 75472429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).