5-methyl-3-[2-(4-methylphenoxy)propyl]-1H-1,2,4-triazole

C13H17N3O — CID 58806216

IUPAC5-methyl-3-[2-(4-methylphenoxy)propyl]-1H-1,2,4-triazole
SMILESCc1ccc(OC(C)Cc2n[nH]c(C)n2)cc1
InChIInChI=1S/C13H17N3O/c1-9-4-6-12(7-5-9)17-10(2)8-13-14-11(3)15-16-13/h4-7,10H,8H2,1-3H3,(H,14,15,16)
InChIKeyRCKXNCPENLQTDR-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.43
Rot. Bonds4

About 5-methyl-3-[2-(4-methylphenoxy)propyl]-1H-1,2,4-triazole

5-methyl-3-[2-(4-methylphenoxy)propyl]-1H-1,2,4-triazole (PubChem CID 58806216) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 5-methyl-3-[2-(4-methylphenoxy)propyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-methyl-3-[2-(4-methylphenoxy)propyl]-1H-1,2,4-triazole
PubChem CID58806216
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name5-methyl-3-[2-(4-methylphenoxy)propyl]-1H-1,2,4-triazole
SMILESCc1ccc(OC(C)Cc2n[nH]c(C)n2)cc1
InChIInChI=1S/C13H17N3O/c1-9-4-6-12(7-5-9)17-10(2)8-13-14-11(3)15-16-13/h4-7,10H,8H2,1-3H3,(H,14,15,16)
InChIKeyRCKXNCPENLQTDR-UHFFFAOYSA-N
XLogP2.43
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[2-(4-methylphenoxy)propyl]-1H-1,2,4-triazole?
The IUPAC name of 5-methyl-3-[2-(4-methylphenoxy)propyl]-1H-1,2,4-triazole (CID 58806216) is 5-methyl-3-[2-(4-methylphenoxy)propyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-methyl-3-[2-(4-methylphenoxy)propyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-methyl-3-[2-(4-methylphenoxy)propyl]-1H-1,2,4-triazole is Cc1ccc(OC(C)Cc2n[nH]c(C)n2)cc1.
What is the InChIKey of 5-methyl-3-[2-(4-methylphenoxy)propyl]-1H-1,2,4-triazole?
The InChIKey is RCKXNCPENLQTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-9-4-6-12(7-5-9)17-10(2)8-13-14-11(3)15-16-13/h4-7,10H,8H2,1-3H3,(H,14,15,16).
What are the key properties of 5-methyl-3-[2-(4-methylphenoxy)propyl]-1H-1,2,4-triazole?
5-methyl-3-[2-(4-methylphenoxy)propyl]-1H-1,2,4-triazole has a molecular weight of 231.30 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[2-(4-methylphenoxy)propyl]-1H-1,2,4-triazole is sourced from PubChem (CID 58806216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).