3-methyl-1-[4-(1-propan-2-yltriazol-4-yl)phenyl]butan-2-one

C16H21N3O — CID 164936251

IUPAC3-methyl-1-[4-(1-propan-2-yltriazol-4-yl)phenyl]butan-2-one
SMILESCC(C)C(=O)Cc1ccc(-c2cn(C(C)C)nn2)cc1
InChIInChI=1S/C16H21N3O/c1-11(2)16(20)9-13-5-7-14(8-6-13)15-10-19(12(3)4)18-17-15/h5-8,10-12H,9H2,1-4H3
InChIKeyXPIQYCUFMYWXPN-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.29
Rot. Bonds5

About 3-methyl-1-[4-(1-propan-2-yltriazol-4-yl)phenyl]butan-2-one

3-methyl-1-[4-(1-propan-2-yltriazol-4-yl)phenyl]butan-2-one (PubChem CID 164936251) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-methyl-1-[4-(1-propan-2-yltriazol-4-yl)phenyl]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[4-(1-propan-2-yltriazol-4-yl)phenyl]butan-2-one
PubChem CID164936251
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name3-methyl-1-[4-(1-propan-2-yltriazol-4-yl)phenyl]butan-2-one
SMILESCC(C)C(=O)Cc1ccc(-c2cn(C(C)C)nn2)cc1
InChIInChI=1S/C16H21N3O/c1-11(2)16(20)9-13-5-7-14(8-6-13)15-10-19(12(3)4)18-17-15/h5-8,10-12H,9H2,1-4H3
InChIKeyXPIQYCUFMYWXPN-UHFFFAOYSA-N
XLogP3.29
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(1-propan-2-yltriazol-4-yl)phenyl]butan-2-one?
The IUPAC name of 3-methyl-1-[4-(1-propan-2-yltriazol-4-yl)phenyl]butan-2-one (CID 164936251) is 3-methyl-1-[4-(1-propan-2-yltriazol-4-yl)phenyl]butan-2-one.
What is the SMILES notation for 3-methyl-1-[4-(1-propan-2-yltriazol-4-yl)phenyl]butan-2-one?
The canonical SMILES for 3-methyl-1-[4-(1-propan-2-yltriazol-4-yl)phenyl]butan-2-one is CC(C)C(=O)Cc1ccc(-c2cn(C(C)C)nn2)cc1.
What is the InChIKey of 3-methyl-1-[4-(1-propan-2-yltriazol-4-yl)phenyl]butan-2-one?
The InChIKey is XPIQYCUFMYWXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-11(2)16(20)9-13-5-7-14(8-6-13)15-10-19(12(3)4)18-17-15/h5-8,10-12H,9H2,1-4H3.
What are the key properties of 3-methyl-1-[4-(1-propan-2-yltriazol-4-yl)phenyl]butan-2-one?
3-methyl-1-[4-(1-propan-2-yltriazol-4-yl)phenyl]butan-2-one has a molecular weight of 271.36 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(1-propan-2-yltriazol-4-yl)phenyl]butan-2-one is sourced from PubChem (CID 164936251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).