1-(3-propan-2-yltriazol-4-yl)ethanone

C7H11N3O — CID 126982417

IUPAC1-(3-propan-2-yltriazol-4-yl)ethanone
SMILESCC(=O)c1cnnn1C(C)C
InChIInChI=1S/C7H11N3O/c1-5(2)10-7(6(3)11)4-8-9-10/h4-5H,1-3H3
InChIKeyUNMSZTWCZOAKGU-UHFFFAOYSA-N
MW153.18 g/mol
LogP1.06
Rot. Bonds2

About 1-(3-propan-2-yltriazol-4-yl)ethanone

1-(3-propan-2-yltriazol-4-yl)ethanone (PubChem CID 126982417) has the molecular formula C7H11N3O and a molecular weight of 153.18 g/mol. Its IUPAC name is 1-(3-propan-2-yltriazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(3-propan-2-yltriazol-4-yl)ethanone
PubChem CID126982417
Molecular FormulaC7H11N3O
Molecular Weight153.18 g/mol
Exact Mass153.09
IUPAC Name1-(3-propan-2-yltriazol-4-yl)ethanone
SMILESCC(=O)c1cnnn1C(C)C
InChIInChI=1S/C7H11N3O/c1-5(2)10-7(6(3)11)4-8-9-10/h4-5H,1-3H3
InChIKeyUNMSZTWCZOAKGU-UHFFFAOYSA-N
XLogP1.06
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-(3-propan-2-yltriazol-4-yl)ethanone
CID 84731740
1-(3-propan-2-yltriazol-4-yl)butan-2-one
CID 130356606
1,5-di(propan-2-yl)triazole
CID 161103432
ethane;1-[3-(2-hydroxyethyl)triazol-4-yl]ethanone
CID 166119301
1-(1-methyl-3-propan-2-ylpyrazol-5-yl)ethanone
CID 82376195
dimethyl-(3-propan-2-yltriazol-4-yl)phosphane
CID 134414555
methyl 3-(1-nitroethyl)triazole-4-carboxylate
CID 23268954
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)ethanone
CID 83876724
1-(5-amino-1-propan-2-ylpyrazol-4-yl)ethanone
CID 119054332
3-(1,2,2-trifluoroethyl)triazole-4-carboxylic acid
CID 175566123
1-(5-acetyl-1-propan-2-yltriazol-4-yl)ethanone
CID 134516034
2-bromo-1-[3-[(1R)-1-phenylethyl]triazol-4-yl]ethanone
CID 164851460

Frequently Asked Questions

What is the IUPAC name of 1-(3-propan-2-yltriazol-4-yl)ethanone?
The IUPAC name of 1-(3-propan-2-yltriazol-4-yl)ethanone (CID 126982417) is 1-(3-propan-2-yltriazol-4-yl)ethanone.
What is the SMILES notation for 1-(3-propan-2-yltriazol-4-yl)ethanone?
The canonical SMILES for 1-(3-propan-2-yltriazol-4-yl)ethanone is CC(=O)c1cnnn1C(C)C.
What is the InChIKey of 1-(3-propan-2-yltriazol-4-yl)ethanone?
The InChIKey is UNMSZTWCZOAKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O/c1-5(2)10-7(6(3)11)4-8-9-10/h4-5H,1-3H3.
What are the key properties of 1-(3-propan-2-yltriazol-4-yl)ethanone?
1-(3-propan-2-yltriazol-4-yl)ethanone has a molecular weight of 153.18 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propan-2-yltriazol-4-yl)ethanone is sourced from PubChem (CID 126982417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).