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

C14H18ClN3O3 — CID 50951125

IUPAC4-(3-chloro-4-methoxyphenyl)-3-(1-propan-2-yloxyethyl)-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(-n2c(C(C)OC(C)C)n[nH]c2=O)cc1Cl
InChIInChI=1S/C14H18ClN3O3/c1-8(2)21-9(3)13-16-17-14(19)18(13)10-5-6-12(20-4)11(15)7-10/h5-9H,1-4H3,(H,17,19)
InChIKeyIXVOLKCVMPSSQN-UHFFFAOYSA-N
MW311.77 g/mol
LogP2.71
Rot. Bonds5

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

4-(3-chloro-4-methoxyphenyl)-3-(1-propan-2-yloxyethyl)-1H-1,2,4-triazol-5-one (PubChem CID 50951125) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is 4-(3-chloro-4-methoxyphenyl)-3-(1-propan-2-yloxyethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(3-chloro-4-methoxyphenyl)-3-(1-propan-2-yloxyethyl)-1H-1,2,4-triazol-5-one
PubChem CID50951125
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Name4-(3-chloro-4-methoxyphenyl)-3-(1-propan-2-yloxyethyl)-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(-n2c(C(C)OC(C)C)n[nH]c2=O)cc1Cl
InChIInChI=1S/C14H18ClN3O3/c1-8(2)21-9(3)13-16-17-14(19)18(13)10-5-6-12(20-4)11(15)7-10/h5-9H,1-4H3,(H,17,19)
InChIKeyIXVOLKCVMPSSQN-UHFFFAOYSA-N
XLogP2.71
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(3-chloro-4-methoxyphenyl)-3-(1-propan-2-yloxyethyl)-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-5-fluoro-6-hydroxypyrimidine-2,4-dione
CID 112598991
4-(3-chloro-4-methoxyphenyl)-3-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 2375063
1-(3-chloro-4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 62404842
3-[(1S)-1-amino-2,2-dimethylpropyl]-4-(4-chlorophenyl)-1H-1,2,4-triazol-5-one
CID 102655050
1-(3-chloro-4-methoxyphenyl)quinoxalin-2-one
CID 160953694
1-(3-chloro-4-methoxyphenyl)imidazolidine-2,4-dione
CID 112724158
3-(1-aminopropyl)-4-(3-methoxyphenyl)-1H-1,2,4-triazol-5-one
CID 102654953
3-(2-aminopropan-2-yl)-4-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-one
CID 81479900
1-(3-chloro-4-methoxyphenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 115946399
4-(3-chlorophenyl)-3-(1-ethoxypropyl)-1H-1,2,4-triazol-5-one
CID 50950866
4-(4-chlorophenyl)-3-heptan-4-yl-1H-1,2,4-triazol-5-one
CID 71474919
5-(1-aminoethyl)-3-(3-chloro-4-methoxyphenyl)-1H-pyridazin-6-one
CID 82446359

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methoxyphenyl)-3-(1-propan-2-yloxyethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(3-chloro-4-methoxyphenyl)-3-(1-propan-2-yloxyethyl)-1H-1,2,4-triazol-5-one (CID 50951125) is 4-(3-chloro-4-methoxyphenyl)-3-(1-propan-2-yloxyethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(3-chloro-4-methoxyphenyl)-3-(1-propan-2-yloxyethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(3-chloro-4-methoxyphenyl)-3-(1-propan-2-yloxyethyl)-1H-1,2,4-triazol-5-one is COc1ccc(-n2c(C(C)OC(C)C)n[nH]c2=O)cc1Cl.
What is the InChIKey of 4-(3-chloro-4-methoxyphenyl)-3-(1-propan-2-yloxyethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is IXVOLKCVMPSSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c1-8(2)21-9(3)13-16-17-14(19)18(13)10-5-6-12(20-4)11(15)7-10/h5-9H,1-4H3,(H,17,19).
What are the key properties of 4-(3-chloro-4-methoxyphenyl)-3-(1-propan-2-yloxyethyl)-1H-1,2,4-triazol-5-one?
4-(3-chloro-4-methoxyphenyl)-3-(1-propan-2-yloxyethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 311.77 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methoxyphenyl)-3-(1-propan-2-yloxyethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50951125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).