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

C12H10ClN3O2 — CID 107410691

IUPAC4-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1-c1cc(C#CCCO)ccc1Cl
InChIInChI=1S/C12H10ClN3O2/c13-10-5-4-9(3-1-2-6-17)7-11(10)16-8-14-15-12(16)18/h4-5,7-8,17H,2,6H2,(H,15,18)
InChIKeyXRLMREALPDZWBC-UHFFFAOYSA-N
MW263.68 g/mol
LogP0.95
Rot. Bonds2

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

4-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 107410691) has the molecular formula C12H10ClN3O2 and a molecular weight of 263.68 g/mol. Its IUPAC name is 4-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-1H-1,2,4-triazol-5-one
PubChem CID107410691
Molecular FormulaC12H10ClN3O2
Molecular Weight263.68 g/mol
Exact Mass263.05
IUPAC Name4-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1-c1cc(C#CCCO)ccc1Cl
InChIInChI=1S/C12H10ClN3O2/c13-10-5-4-9(3-1-2-6-17)7-11(10)16-8-14-15-12(16)18/h4-5,7-8,17H,2,6H2,(H,15,18)
InChIKeyXRLMREALPDZWBC-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-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-1H-1,2,4-triazol-5-one
CID 107410701
4-[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-1H-1,2,4-triazol-5-one
CID 107410670
1-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]pyrrolidin-2-one
CID 62909411
2-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79875447
2-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79873573
4-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-1,2,4-triazolidine-3,5-dione
CID 107409865
N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]pyridine-2-carboxamide
CID 62914335
[4-(4-hydroxybut-1-ynyl)phenyl]boronic acid
CID 22631113
1-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]pyrrolidin-2-one
CID 60813009
3-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103552228
4-[4-chloro-3-(ethylsulfamoylamino)phenyl]but-3-yn-1-ol
CID 114811918
N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-2-methylpyrazole-3-carboxamide
CID 62914325

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-1H-1,2,4-triazol-5-one (CID 107410691) is 4-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-1H-1,2,4-triazol-5-one is O=c1[nH]ncn1-c1cc(C#CCCO)ccc1Cl.
What is the InChIKey of 4-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is XRLMREALPDZWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O2/c13-10-5-4-9(3-1-2-6-17)7-11(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-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-1H-1,2,4-triazol-5-one?
4-[2-chloro-5-(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-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 107410691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).