4-(5-chloro-2-methoxyphenyl)-3-(3-hydroxypropyl)-1H-1,2,4-triazol-5-one

C12H14ClN3O3 — CID 50983107

IUPAC4-(5-chloro-2-methoxyphenyl)-3-(3-hydroxypropyl)-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(Cl)cc1-n1c(CCCO)n[nH]c1=O
InChIInChI=1S/C12H14ClN3O3/c1-19-10-5-4-8(13)7-9(10)16-11(3-2-6-17)14-15-12(16)18/h4-5,7,17H,2-3,6H2,1H3,(H,15,18)
InChIKeyKOIBLUARIRKROO-UHFFFAOYSA-N
MW283.71 g/mol
LogP1.15
Rot. Bonds5

About 4-(5-chloro-2-methoxyphenyl)-3-(3-hydroxypropyl)-1H-1,2,4-triazol-5-one

4-(5-chloro-2-methoxyphenyl)-3-(3-hydroxypropyl)-1H-1,2,4-triazol-5-one (PubChem CID 50983107) has the molecular formula C12H14ClN3O3 and a molecular weight of 283.71 g/mol. Its IUPAC name is 4-(5-chloro-2-methoxyphenyl)-3-(3-hydroxypropyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(5-chloro-2-methoxyphenyl)-3-(3-hydroxypropyl)-1H-1,2,4-triazol-5-one
PubChem CID50983107
Molecular FormulaC12H14ClN3O3
Molecular Weight283.71 g/mol
Exact Mass283.07
IUPAC Name4-(5-chloro-2-methoxyphenyl)-3-(3-hydroxypropyl)-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(Cl)cc1-n1c(CCCO)n[nH]c1=O
InChIInChI=1S/C12H14ClN3O3/c1-19-10-5-4-8(13)7-9(10)16-11(3-2-6-17)14-15-12(16)18/h4-5,7,17H,2-3,6H2,1H3,(H,15,18)
InChIKeyKOIBLUARIRKROO-UHFFFAOYSA-N
XLogP1.15
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(5-fluoro-2-methylphenyl)-3-(3-hydroxypropyl)-1H-1,2,4-triazol-5-one
CID 50975227
1-(5-chloro-2-methoxyphenyl)-6-hydroxy-5-methylpyrimidine-2,4-dione
CID 112598854
1-(5-chloro-2-methoxyphenyl)-5-ethyl-6-hydroxypyrimidine-2,4-dione
CID 115946125
3-butyl-4-(3-methoxyphenyl)-1H-1,2,4-triazol-5-one
CID 50956867
3-[3-(4-chloro-2-methylphenoxy)propyl]-4-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 17371642
8-chloro-6-(2-methoxyphenyl)-2,4-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-1,5-dione
CID 57196289
4-(5-chloro-2-methoxyphenyl)butan-1-ol
CID 64513423
2-(5-chloro-2-methoxyphenyl)-1H-pyrazol-5-one
CID 140764065
4-(4-chloro-2-methoxyphenyl)butan-1-ol
CID 59192502
N-tert-butyl-2-[4-(4-fluoro-3-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetamide
CID 90370484
9-chloro-3-(3-hydroxypropyl)-2-methoxy-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
CID 69218821
3-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 3163487

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methoxyphenyl)-3-(3-hydroxypropyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(5-chloro-2-methoxyphenyl)-3-(3-hydroxypropyl)-1H-1,2,4-triazol-5-one (CID 50983107) is 4-(5-chloro-2-methoxyphenyl)-3-(3-hydroxypropyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(5-chloro-2-methoxyphenyl)-3-(3-hydroxypropyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(5-chloro-2-methoxyphenyl)-3-(3-hydroxypropyl)-1H-1,2,4-triazol-5-one is COc1ccc(Cl)cc1-n1c(CCCO)n[nH]c1=O.
What is the InChIKey of 4-(5-chloro-2-methoxyphenyl)-3-(3-hydroxypropyl)-1H-1,2,4-triazol-5-one?
The InChIKey is KOIBLUARIRKROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O3/c1-19-10-5-4-8(13)7-9(10)16-11(3-2-6-17)14-15-12(16)18/h4-5,7,17H,2-3,6H2,1H3,(H,15,18).
What are the key properties of 4-(5-chloro-2-methoxyphenyl)-3-(3-hydroxypropyl)-1H-1,2,4-triazol-5-one?
4-(5-chloro-2-methoxyphenyl)-3-(3-hydroxypropyl)-1H-1,2,4-triazol-5-one has a molecular weight of 283.71 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methoxyphenyl)-3-(3-hydroxypropyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50983107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).