3-(4-chloro-2-methoxyphenyl)-5-(methoxymethyl)-1H-1,2,4-triazole

C11H12ClN3O2 — CID 139017917

IUPAC3-(4-chloro-2-methoxyphenyl)-5-(methoxymethyl)-1H-1,2,4-triazole
SMILESCOCc1nc(-c2ccc(Cl)cc2OC)n[nH]1
InChIInChI=1S/C11H12ClN3O2/c1-16-6-10-13-11(15-14-10)8-4-3-7(12)5-9(8)17-2/h3-5H,6H2,1-2H3,(H,13,14,15)
InChIKeyJIZHIERATUFVBG-UHFFFAOYSA-N
MW253.69 g/mol
LogP2.28
Rot. Bonds4

About 3-(4-chloro-2-methoxyphenyl)-5-(methoxymethyl)-1H-1,2,4-triazole

3-(4-chloro-2-methoxyphenyl)-5-(methoxymethyl)-1H-1,2,4-triazole (PubChem CID 139017917) has the molecular formula C11H12ClN3O2 and a molecular weight of 253.69 g/mol. Its IUPAC name is 3-(4-chloro-2-methoxyphenyl)-5-(methoxymethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-chloro-2-methoxyphenyl)-5-(methoxymethyl)-1H-1,2,4-triazole
PubChem CID139017917
Molecular FormulaC11H12ClN3O2
Molecular Weight253.69 g/mol
Exact Mass253.06
IUPAC Name3-(4-chloro-2-methoxyphenyl)-5-(methoxymethyl)-1H-1,2,4-triazole
SMILESCOCc1nc(-c2ccc(Cl)cc2OC)n[nH]1
InChIInChI=1S/C11H12ClN3O2/c1-16-6-10-13-11(15-14-10)8-4-3-7(12)5-9(8)17-2/h3-5H,6H2,1-2H3,(H,13,14,15)
InChIKeyJIZHIERATUFVBG-UHFFFAOYSA-N
XLogP2.28
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-methoxyphenyl)-5-(methoxymethyl)-1H-1,2,4-triazole?
The IUPAC name of 3-(4-chloro-2-methoxyphenyl)-5-(methoxymethyl)-1H-1,2,4-triazole (CID 139017917) is 3-(4-chloro-2-methoxyphenyl)-5-(methoxymethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-(4-chloro-2-methoxyphenyl)-5-(methoxymethyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-(4-chloro-2-methoxyphenyl)-5-(methoxymethyl)-1H-1,2,4-triazole is COCc1nc(-c2ccc(Cl)cc2OC)n[nH]1.
What is the InChIKey of 3-(4-chloro-2-methoxyphenyl)-5-(methoxymethyl)-1H-1,2,4-triazole?
The InChIKey is JIZHIERATUFVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O2/c1-16-6-10-13-11(15-14-10)8-4-3-7(12)5-9(8)17-2/h3-5H,6H2,1-2H3,(H,13,14,15).
What are the key properties of 3-(4-chloro-2-methoxyphenyl)-5-(methoxymethyl)-1H-1,2,4-triazole?
3-(4-chloro-2-methoxyphenyl)-5-(methoxymethyl)-1H-1,2,4-triazole has a molecular weight of 253.69 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-methoxyphenyl)-5-(methoxymethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 139017917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).