2-[[1-(4-chloro-3-methoxyphenyl)triazol-4-yl]methoxy]pyrimidine

C14H12ClN5O2 — CID 130311673

IUPAC2-[[1-(4-chloro-3-methoxyphenyl)triazol-4-yl]methoxy]pyrimidine
SMILESCOc1cc(-n2cc(COc3ncccn3)nn2)ccc1Cl
InChIInChI=1S/C14H12ClN5O2/c1-21-13-7-11(3-4-12(13)15)20-8-10(18-19-20)9-22-14-16-5-2-6-17-14/h2-8H,9H2,1H3
InChIKeyTYNBZVJUIUCKMN-UHFFFAOYSA-N
MW317.74 g/mol
LogP2.30
Rot. Bonds5

About 2-[[1-(4-chloro-3-methoxyphenyl)triazol-4-yl]methoxy]pyrimidine

2-[[1-(4-chloro-3-methoxyphenyl)triazol-4-yl]methoxy]pyrimidine (PubChem CID 130311673) has the molecular formula C14H12ClN5O2 and a molecular weight of 317.74 g/mol. Its IUPAC name is 2-[[1-(4-chloro-3-methoxyphenyl)triazol-4-yl]methoxy]pyrimidine.

Molecular Properties

Compound Name2-[[1-(4-chloro-3-methoxyphenyl)triazol-4-yl]methoxy]pyrimidine
PubChem CID130311673
Molecular FormulaC14H12ClN5O2
Molecular Weight317.74 g/mol
Exact Mass317.07
IUPAC Name2-[[1-(4-chloro-3-methoxyphenyl)triazol-4-yl]methoxy]pyrimidine
SMILESCOc1cc(-n2cc(COc3ncccn3)nn2)ccc1Cl
InChIInChI=1S/C14H12ClN5O2/c1-21-13-7-11(3-4-12(13)15)20-8-10(18-19-20)9-22-14-16-5-2-6-17-14/h2-8H,9H2,1H3
InChIKeyTYNBZVJUIUCKMN-UHFFFAOYSA-N
XLogP2.30
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.74
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-chloro-3-methoxyphenyl)triazol-4-yl]methoxy]pyrimidine?
The IUPAC name of 2-[[1-(4-chloro-3-methoxyphenyl)triazol-4-yl]methoxy]pyrimidine (CID 130311673) is 2-[[1-(4-chloro-3-methoxyphenyl)triazol-4-yl]methoxy]pyrimidine.
What is the SMILES notation for 2-[[1-(4-chloro-3-methoxyphenyl)triazol-4-yl]methoxy]pyrimidine?
The canonical SMILES for 2-[[1-(4-chloro-3-methoxyphenyl)triazol-4-yl]methoxy]pyrimidine is COc1cc(-n2cc(COc3ncccn3)nn2)ccc1Cl.
What is the InChIKey of 2-[[1-(4-chloro-3-methoxyphenyl)triazol-4-yl]methoxy]pyrimidine?
The InChIKey is TYNBZVJUIUCKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O2/c1-21-13-7-11(3-4-12(13)15)20-8-10(18-19-20)9-22-14-16-5-2-6-17-14/h2-8H,9H2,1H3.
What are the key properties of 2-[[1-(4-chloro-3-methoxyphenyl)triazol-4-yl]methoxy]pyrimidine?
2-[[1-(4-chloro-3-methoxyphenyl)triazol-4-yl]methoxy]pyrimidine has a molecular weight of 317.74 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-chloro-3-methoxyphenyl)triazol-4-yl]methoxy]pyrimidine is sourced from PubChem (CID 130311673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).