(3-propan-2-yloxyphenyl)-(1,2,4-triazol-1-yl)methanone

C12H13N3O2 — CID 91381711

IUPAC(3-propan-2-yloxyphenyl)-(1,2,4-triazol-1-yl)methanone
SMILESCC(C)Oc1cccc(C(=O)n2cncn2)c1
InChIInChI=1S/C12H13N3O2/c1-9(2)17-11-5-3-4-10(6-11)12(16)15-8-13-7-14-15/h3-9H,1-2H3
InChIKeyVAIORWIMFHWDAT-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.75
Rot. Bonds3

About (3-propan-2-yloxyphenyl)-(1,2,4-triazol-1-yl)methanone

(3-propan-2-yloxyphenyl)-(1,2,4-triazol-1-yl)methanone (PubChem CID 91381711) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is (3-propan-2-yloxyphenyl)-(1,2,4-triazol-1-yl)methanone.

Molecular Properties

Compound Name(3-propan-2-yloxyphenyl)-(1,2,4-triazol-1-yl)methanone
PubChem CID91381711
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name(3-propan-2-yloxyphenyl)-(1,2,4-triazol-1-yl)methanone
SMILESCC(C)Oc1cccc(C(=O)n2cncn2)c1
InChIInChI=1S/C12H13N3O2/c1-9(2)17-11-5-3-4-10(6-11)12(16)15-8-13-7-14-15/h3-9H,1-2H3
InChIKeyVAIORWIMFHWDAT-UHFFFAOYSA-N
XLogP1.75
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

piperidin-1-yl-(3-propan-2-yloxyphenyl)methanone
CID 6458312
(4-methylpiperidin-1-yl)-(3-propan-2-yloxyphenyl)methanone
CID 8779088
N-propan-2-yl-3-propan-2-yloxybenzamide
CID 8779048
2-hydroxy-1-(3-propan-2-yloxyphenyl)butan-1-one
CID 103453162
(4-hydroxy-4-methylpiperidin-1-yl)-(3-propan-2-yloxyphenyl)methanone
CID 81103143
butan-2-yl 3-propan-2-yloxybenzoate
CID 82186277
(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(3-propan-2-yloxyphenyl)methanone
CID 62921355
(2R)-2-(3-acetylphenoxy)-N-[3-(1,2,4-triazol-1-yl)propyl]propanamide
CID 95248784
(7-propan-2-yl-2,7-diazaspiro[3.4]octan-2-yl)-(3-propan-2-yloxyphenyl)methanone
CID 131691578
(4-bromo-1-methylpyrazol-5-yl)-(3-propan-2-yloxyphenyl)methanone
CID 115815063
3-propan-2-yloxy-N-(1-propan-2-ylpyrazol-4-yl)benzamide
CID 134702922
1-(3-propan-2-yloxyphenyl)but-2-en-1-one
CID 162367097

Frequently Asked Questions

What is the IUPAC name of (3-propan-2-yloxyphenyl)-(1,2,4-triazol-1-yl)methanone?
The IUPAC name of (3-propan-2-yloxyphenyl)-(1,2,4-triazol-1-yl)methanone (CID 91381711) is (3-propan-2-yloxyphenyl)-(1,2,4-triazol-1-yl)methanone.
What is the SMILES notation for (3-propan-2-yloxyphenyl)-(1,2,4-triazol-1-yl)methanone?
The canonical SMILES for (3-propan-2-yloxyphenyl)-(1,2,4-triazol-1-yl)methanone is CC(C)Oc1cccc(C(=O)n2cncn2)c1.
What is the InChIKey of (3-propan-2-yloxyphenyl)-(1,2,4-triazol-1-yl)methanone?
The InChIKey is VAIORWIMFHWDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-9(2)17-11-5-3-4-10(6-11)12(16)15-8-13-7-14-15/h3-9H,1-2H3.
What are the key properties of (3-propan-2-yloxyphenyl)-(1,2,4-triazol-1-yl)methanone?
(3-propan-2-yloxyphenyl)-(1,2,4-triazol-1-yl)methanone has a molecular weight of 231.25 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propan-2-yloxyphenyl)-(1,2,4-triazol-1-yl)methanone is sourced from PubChem (CID 91381711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).