1-(1,2,4-triazol-1-yl)propan-2-one;hydrochloride

C5H8ClN3O — CID 53444375

IUPAC1-(1,2,4-triazol-1-yl)propan-2-one;hydrochloride
SMILESCC(=O)Cn1cncn1.Cl
InChIInChI=1S/C5H7N3O.ClH/c1-5(9)2-8-4-6-3-7-8;/h3-4H,2H2,1H3;1H
InChIKeyHDKABAVXEIDCHQ-UHFFFAOYSA-N
MW161.59 g/mol
LogP0.29
Rot. Bonds2

About 1-(1,2,4-triazol-1-yl)propan-2-one;hydrochloride

1-(1,2,4-triazol-1-yl)propan-2-one;hydrochloride (PubChem CID 53444375) has the molecular formula C5H8ClN3O and a molecular weight of 161.59 g/mol. Its IUPAC name is 1-(1,2,4-triazol-1-yl)propan-2-one;hydrochloride.

Molecular Properties

Compound Name1-(1,2,4-triazol-1-yl)propan-2-one;hydrochloride
PubChem CID53444375
Molecular FormulaC5H8ClN3O
Molecular Weight161.59 g/mol
Exact Mass161.04
IUPAC Name1-(1,2,4-triazol-1-yl)propan-2-one;hydrochloride
SMILESCC(=O)Cn1cncn1.Cl
InChIInChI=1S/C5H7N3O.ClH/c1-5(9)2-8-4-6-3-7-8;/h3-4H,2H2,1H3;1H
InChIKeyHDKABAVXEIDCHQ-UHFFFAOYSA-N
XLogP0.29
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.59
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,3-Dimethyl-1-(1H-1,2,4-triazol-1-yl)-2-butanone
CID 100877
4-(1H-1,2,4-triazol-1-yl)butan-2-one
CID 3825696
1-(1H-1,2,4-triazol-1-yl)butan-2-one
CID 18509001
1,3-Bis(1H-1,2,4-triazol-1-yl)-2-propanone
CID 21982139
2-Butanone, 3-methyl-3-(1H-1,2,4-triazol-1-yl)-
CID 58728387
1-(Tetrazol-1-yl)propan-2-one
CID 1276708
1-(3-Nitro-1H-1,2,4-triazol-1-yl)propan-2-one
CID 1382047
1-(1H-1,2,4-triazol-1-yl)propan-2-one
CID 12881676
1-fluoro-1-(1H-1,2,4-triazol-1-yl)-3,3-dimethyl-2-butanone
CID 13021647
4-Fluoro-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
CID 12769539
2,2-Difluoro-4-(1,2,4-triazol-1-yl)pentan-3-one
CID 54386914
2-(1,2,4-Triazol-1-yl)acetyl fluoride
CID 141451672

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,4-triazol-1-yl)propan-2-one;hydrochloride?
The IUPAC name of 1-(1,2,4-triazol-1-yl)propan-2-one;hydrochloride (CID 53444375) is 1-(1,2,4-triazol-1-yl)propan-2-one;hydrochloride.
What is the SMILES notation for 1-(1,2,4-triazol-1-yl)propan-2-one;hydrochloride?
The canonical SMILES for 1-(1,2,4-triazol-1-yl)propan-2-one;hydrochloride is CC(=O)Cn1cncn1.Cl.
What is the InChIKey of 1-(1,2,4-triazol-1-yl)propan-2-one;hydrochloride?
The InChIKey is HDKABAVXEIDCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O.ClH/c1-5(9)2-8-4-6-3-7-8;/h3-4H,2H2,1H3;1H.
What are the key properties of 1-(1,2,4-triazol-1-yl)propan-2-one;hydrochloride?
1-(1,2,4-triazol-1-yl)propan-2-one;hydrochloride has a molecular weight of 161.59 g/mol, XLogP of 0.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,4-triazol-1-yl)propan-2-one;hydrochloride is sourced from PubChem (CID 53444375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).