3-chloro-4-[2-(methoxymethyl)phenyl]-5-propyl-1,2,4-triazole

C13H16ClN3O — CID 63389011

IUPAC3-chloro-4-[2-(methoxymethyl)phenyl]-5-propyl-1,2,4-triazole
SMILESCCCc1nnc(Cl)n1-c1ccccc1COC
InChIInChI=1S/C13H16ClN3O/c1-3-6-12-15-16-13(14)17(12)11-8-5-4-7-10(11)9-18-2/h4-5,7-8H,3,6,9H2,1-2H3
InChIKeyTYBVUYLNUORVJM-UHFFFAOYSA-N
MW265.74 g/mol
LogP3.02
Rot. Bonds5

About 3-chloro-4-[2-(methoxymethyl)phenyl]-5-propyl-1,2,4-triazole

3-chloro-4-[2-(methoxymethyl)phenyl]-5-propyl-1,2,4-triazole (PubChem CID 63389011) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is 3-chloro-4-[2-(methoxymethyl)phenyl]-5-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-[2-(methoxymethyl)phenyl]-5-propyl-1,2,4-triazole
PubChem CID63389011
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name3-chloro-4-[2-(methoxymethyl)phenyl]-5-propyl-1,2,4-triazole
SMILESCCCc1nnc(Cl)n1-c1ccccc1COC
InChIInChI=1S/C13H16ClN3O/c1-3-6-12-15-16-13(14)17(12)11-8-5-4-7-10(11)9-18-2/h4-5,7-8H,3,6,9H2,1-2H3
InChIKeyTYBVUYLNUORVJM-UHFFFAOYSA-N
XLogP3.02
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(methoxymethyl)phenyl]-5-propyl-1,2,4-triazole?
The IUPAC name of 3-chloro-4-[2-(methoxymethyl)phenyl]-5-propyl-1,2,4-triazole (CID 63389011) is 3-chloro-4-[2-(methoxymethyl)phenyl]-5-propyl-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-[2-(methoxymethyl)phenyl]-5-propyl-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-[2-(methoxymethyl)phenyl]-5-propyl-1,2,4-triazole is CCCc1nnc(Cl)n1-c1ccccc1COC.
What is the InChIKey of 3-chloro-4-[2-(methoxymethyl)phenyl]-5-propyl-1,2,4-triazole?
The InChIKey is TYBVUYLNUORVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-3-6-12-15-16-13(14)17(12)11-8-5-4-7-10(11)9-18-2/h4-5,7-8H,3,6,9H2,1-2H3.
What are the key properties of 3-chloro-4-[2-(methoxymethyl)phenyl]-5-propyl-1,2,4-triazole?
3-chloro-4-[2-(methoxymethyl)phenyl]-5-propyl-1,2,4-triazole has a molecular weight of 265.74 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(methoxymethyl)phenyl]-5-propyl-1,2,4-triazole is sourced from PubChem (CID 63389011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).