4-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-1H-1,2,4-triazol-5-one

C12H10ClN3O2 — CID 107410701

IUPAC4-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1-c1cc(Cl)ccc1C#CCCO
InChIInChI=1S/C12H10ClN3O2/c13-10-5-4-9(3-1-2-6-17)11(7-10)16-8-14-15-12(16)18/h4-5,7-8,17H,2,6H2,(H,15,18)
InChIKeyRYMLJYMTBRPGPO-UHFFFAOYSA-N
MW263.68 g/mol
LogP0.95
Rot. Bonds2

About 4-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-1H-1,2,4-triazol-5-one

4-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 107410701) has the molecular formula C12H10ClN3O2 and a molecular weight of 263.68 g/mol. Its IUPAC name is 4-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-1H-1,2,4-triazol-5-one
PubChem CID107410701
Molecular FormulaC12H10ClN3O2
Molecular Weight263.68 g/mol
Exact Mass263.05
IUPAC Name4-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1-c1cc(Cl)ccc1C#CCCO
InChIInChI=1S/C12H10ClN3O2/c13-10-5-4-9(3-1-2-6-17)11(7-10)16-8-14-15-12(16)18/h4-5,7-8,17H,2,6H2,(H,15,18)
InChIKeyRYMLJYMTBRPGPO-UHFFFAOYSA-N
XLogP0.95
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.68
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-1H-1,2,4-triazol-5-one
CID 107410691
4-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1H-1,2,4-triazol-5-one
CID 107410704
4-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-1H-1,2,4-triazol-5-one
CID 107410696
1-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]pyrrolidin-2-one
CID 81275521
4-[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-1H-1,2,4-triazol-5-one
CID 107410670
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2H-triazole-4-carboxamide
CID 81270807
4-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-1,2,4-triazolidine-3,5-dione
CID 107409855
4-chloro-1-(4-hydroxybut-1-ynyl)-2-(sulfamoylamino)benzene
CID 114959515
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide
CID 107974028
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]propanamide
CID 81271553
1-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]pyrrolidin-2-one
CID 81275790
3-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103552238

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-1H-1,2,4-triazol-5-one (CID 107410701) is 4-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-1H-1,2,4-triazol-5-one is O=c1[nH]ncn1-c1cc(Cl)ccc1C#CCCO.
What is the InChIKey of 4-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is RYMLJYMTBRPGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O2/c13-10-5-4-9(3-1-2-6-17)11(7-10)16-8-14-15-12(16)18/h4-5,7-8,17H,2,6H2,(H,15,18).
What are the key properties of 4-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-1H-1,2,4-triazol-5-one?
4-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 263.68 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 107410701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).