5-(3-methyl-1,2,4-triazol-1-yl)-2-propan-2-ylphenol

C12H15N3O — CID 166586531

IUPAC5-(3-methyl-1,2,4-triazol-1-yl)-2-propan-2-ylphenol
SMILESCc1ncn(-c2ccc(C(C)C)c(O)c2)n1
InChIInChI=1S/C12H15N3O/c1-8(2)11-5-4-10(6-12(11)16)15-7-13-9(3)14-15/h4-8,16H,1-3H3
InChIKeySWXPOTOWDIRDTP-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.40
Rot. Bonds2

About 5-(3-methyl-1,2,4-triazol-1-yl)-2-propan-2-ylphenol

5-(3-methyl-1,2,4-triazol-1-yl)-2-propan-2-ylphenol (PubChem CID 166586531) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 5-(3-methyl-1,2,4-triazol-1-yl)-2-propan-2-ylphenol.

Molecular Properties

Compound Name5-(3-methyl-1,2,4-triazol-1-yl)-2-propan-2-ylphenol
PubChem CID166586531
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name5-(3-methyl-1,2,4-triazol-1-yl)-2-propan-2-ylphenol
SMILESCc1ncn(-c2ccc(C(C)C)c(O)c2)n1
InChIInChI=1S/C12H15N3O/c1-8(2)11-5-4-10(6-12(11)16)15-7-13-9(3)14-15/h4-8,16H,1-3H3
InChIKeySWXPOTOWDIRDTP-UHFFFAOYSA-N
XLogP2.40
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methyl-1,2,4-triazol-1-yl)-2-propan-2-ylphenol?
The IUPAC name of 5-(3-methyl-1,2,4-triazol-1-yl)-2-propan-2-ylphenol (CID 166586531) is 5-(3-methyl-1,2,4-triazol-1-yl)-2-propan-2-ylphenol.
What is the SMILES notation for 5-(3-methyl-1,2,4-triazol-1-yl)-2-propan-2-ylphenol?
The canonical SMILES for 5-(3-methyl-1,2,4-triazol-1-yl)-2-propan-2-ylphenol is Cc1ncn(-c2ccc(C(C)C)c(O)c2)n1.
What is the InChIKey of 5-(3-methyl-1,2,4-triazol-1-yl)-2-propan-2-ylphenol?
The InChIKey is SWXPOTOWDIRDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-8(2)11-5-4-10(6-12(11)16)15-7-13-9(3)14-15/h4-8,16H,1-3H3.
What are the key properties of 5-(3-methyl-1,2,4-triazol-1-yl)-2-propan-2-ylphenol?
5-(3-methyl-1,2,4-triazol-1-yl)-2-propan-2-ylphenol has a molecular weight of 217.27 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methyl-1,2,4-triazol-1-yl)-2-propan-2-ylphenol is sourced from PubChem (CID 166586531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).