4-[4-(2-methylpropyl)phenoxy]-2H-triazole

C12H15N3O — CID 155653535

IUPAC4-[4-(2-methylpropyl)phenoxy]-2H-triazole
SMILESCC(C)Cc1ccc(Oc2cn[nH]n2)cc1
InChIInChI=1S/C12H15N3O/c1-9(2)7-10-3-5-11(6-4-10)16-12-8-13-15-14-12/h3-6,8-9H,7H2,1-2H3,(H,13,14,15)
InChIKeyLADPVCKEAWFROU-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.80
Rot. Bonds4

About 4-[4-(2-methylpropyl)phenoxy]-2H-triazole

4-[4-(2-methylpropyl)phenoxy]-2H-triazole (PubChem CID 155653535) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 4-[4-(2-methylpropyl)phenoxy]-2H-triazole.

Molecular Properties

Compound Name4-[4-(2-methylpropyl)phenoxy]-2H-triazole
PubChem CID155653535
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name4-[4-(2-methylpropyl)phenoxy]-2H-triazole
SMILESCC(C)Cc1ccc(Oc2cn[nH]n2)cc1
InChIInChI=1S/C12H15N3O/c1-9(2)7-10-3-5-11(6-4-10)16-12-8-13-15-14-12/h3-6,8-9H,7H2,1-2H3,(H,13,14,15)
InChIKeyLADPVCKEAWFROU-UHFFFAOYSA-N
XLogP2.80
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methylpropyl)phenoxy]-2H-triazole?
The IUPAC name of 4-[4-(2-methylpropyl)phenoxy]-2H-triazole (CID 155653535) is 4-[4-(2-methylpropyl)phenoxy]-2H-triazole.
What is the SMILES notation for 4-[4-(2-methylpropyl)phenoxy]-2H-triazole?
The canonical SMILES for 4-[4-(2-methylpropyl)phenoxy]-2H-triazole is CC(C)Cc1ccc(Oc2cn[nH]n2)cc1.
What is the InChIKey of 4-[4-(2-methylpropyl)phenoxy]-2H-triazole?
The InChIKey is LADPVCKEAWFROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-9(2)7-10-3-5-11(6-4-10)16-12-8-13-15-14-12/h3-6,8-9H,7H2,1-2H3,(H,13,14,15).
What are the key properties of 4-[4-(2-methylpropyl)phenoxy]-2H-triazole?
4-[4-(2-methylpropyl)phenoxy]-2H-triazole has a molecular weight of 217.27 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methylpropyl)phenoxy]-2H-triazole is sourced from PubChem (CID 155653535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).