2-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-5-methylpyrimidine

C14H12ClN5O — CID 130302319

IUPAC2-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-5-methylpyrimidine
SMILESCc1cnc(OCc2cn(-c3ccc(Cl)cc3)nn2)nc1
InChIInChI=1S/C14H12ClN5O/c1-10-6-16-14(17-7-10)21-9-12-8-20(19-18-12)13-4-2-11(15)3-5-13/h2-8H,9H2,1H3
InChIKeyCFQLNHAAYINYLM-UHFFFAOYSA-N
MW301.74 g/mol
LogP2.60
Rot. Bonds4

About 2-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-5-methylpyrimidine

2-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-5-methylpyrimidine (PubChem CID 130302319) has the molecular formula C14H12ClN5O and a molecular weight of 301.74 g/mol. Its IUPAC name is 2-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-5-methylpyrimidine.

Molecular Properties

Compound Name2-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-5-methylpyrimidine
PubChem CID130302319
Molecular FormulaC14H12ClN5O
Molecular Weight301.74 g/mol
Exact Mass301.07
IUPAC Name2-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-5-methylpyrimidine
SMILESCc1cnc(OCc2cn(-c3ccc(Cl)cc3)nn2)nc1
InChIInChI=1S/C14H12ClN5O/c1-10-6-16-14(17-7-10)21-9-12-8-20(19-18-12)13-4-2-11(15)3-5-13/h2-8H,9H2,1H3
InChIKeyCFQLNHAAYINYLM-UHFFFAOYSA-N
XLogP2.60
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.74
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-5-methylpyrimidine?
The IUPAC name of 2-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-5-methylpyrimidine (CID 130302319) is 2-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-5-methylpyrimidine.
What is the SMILES notation for 2-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-5-methylpyrimidine?
The canonical SMILES for 2-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-5-methylpyrimidine is Cc1cnc(OCc2cn(-c3ccc(Cl)cc3)nn2)nc1.
What is the InChIKey of 2-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-5-methylpyrimidine?
The InChIKey is CFQLNHAAYINYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O/c1-10-6-16-14(17-7-10)21-9-12-8-20(19-18-12)13-4-2-11(15)3-5-13/h2-8H,9H2,1H3.
What are the key properties of 2-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-5-methylpyrimidine?
2-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-5-methylpyrimidine has a molecular weight of 301.74 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-5-methylpyrimidine is sourced from PubChem (CID 130302319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).