3-[(2-chlorophenyl)methyl]-4-[4-[hydroxy(phenyl)methyl]phenyl]-1H-1,2,4-triazol-5-one

C22H18ClN3O2 — CID 71769624

IUPAC3-[(2-chlorophenyl)methyl]-4-[4-[hydroxy(phenyl)methyl]phenyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Cc2ccccc2Cl)n1-c1ccc(C(O)c2ccccc2)cc1
InChIInChI=1S/C22H18ClN3O2/c23-19-9-5-4-8-17(19)14-20-24-25-22(28)26(20)18-12-10-16(11-13-18)21(27)15-6-2-1-3-7-15/h1-13,21,27H,14H2,(H,25,28)
InChIKeyOZWSGUBYMRGCNM-UHFFFAOYSA-N
MW391.86 g/mol
LogP3.89
Rot. Bonds5

About 3-[(2-chlorophenyl)methyl]-4-[4-[hydroxy(phenyl)methyl]phenyl]-1H-1,2,4-triazol-5-one

3-[(2-chlorophenyl)methyl]-4-[4-[hydroxy(phenyl)methyl]phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 71769624) has the molecular formula C22H18ClN3O2 and a molecular weight of 391.86 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-4-[4-[hydroxy(phenyl)methyl]phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-4-[4-[hydroxy(phenyl)methyl]phenyl]-1H-1,2,4-triazol-5-one
PubChem CID71769624
Molecular FormulaC22H18ClN3O2
Molecular Weight391.86 g/mol
Exact Mass391.11
IUPAC Name3-[(2-chlorophenyl)methyl]-4-[4-[hydroxy(phenyl)methyl]phenyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Cc2ccccc2Cl)n1-c1ccc(C(O)c2ccccc2)cc1
InChIInChI=1S/C22H18ClN3O2/c23-19-9-5-4-8-17(19)14-20-24-25-22(28)26(20)18-12-10-16(11-13-18)21(27)15-6-2-1-3-7-15/h1-13,21,27H,14H2,(H,25,28)
InChIKeyOZWSGUBYMRGCNM-UHFFFAOYSA-N
XLogP3.89
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-chlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 5129956
4-(2-ethylphenyl)-3-[(S)-hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-one
CID 95144372
3-[(2-chlorophenyl)methyl]-1H-[1,2,4]triazolo[4,3-a]pyridin-7-one
CID 117144531
3-[(2,3-dichlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 11439084
3-[(2-chlorophenyl)methyl]-4-[(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazol-5-one
CID 74407094
4-(2-chlorophenyl)-3-[2-(2-hydroxyphenyl)ethyl]-1H-1,2,4-triazol-5-one
CID 50957051
(S)-[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-phenylmethanol
CID 1321333
3-[(3-aminophenyl)methyl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 102655299
3-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-1H-1,2,4-triazol-5-one
CID 166452097
4-(4-chlorophenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one
CID 50977605
2-[4-(3-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetic acid
CID 90370544
4-(2,3-dichlorophenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one
CID 50965356

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-4-[4-[hydroxy(phenyl)methyl]phenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-4-[4-[hydroxy(phenyl)methyl]phenyl]-1H-1,2,4-triazol-5-one (CID 71769624) is 3-[(2-chlorophenyl)methyl]-4-[4-[hydroxy(phenyl)methyl]phenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-4-[4-[hydroxy(phenyl)methyl]phenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-4-[4-[hydroxy(phenyl)methyl]phenyl]-1H-1,2,4-triazol-5-one is O=c1[nH]nc(Cc2ccccc2Cl)n1-c1ccc(C(O)c2ccccc2)cc1.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-4-[4-[hydroxy(phenyl)methyl]phenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is OZWSGUBYMRGCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O2/c23-19-9-5-4-8-17(19)14-20-24-25-22(28)26(20)18-12-10-16(11-13-18)21(27)15-6-2-1-3-7-15/h1-13,21,27H,14H2,(H,25,28).
What are the key properties of 3-[(2-chlorophenyl)methyl]-4-[4-[hydroxy(phenyl)methyl]phenyl]-1H-1,2,4-triazol-5-one?
3-[(2-chlorophenyl)methyl]-4-[4-[hydroxy(phenyl)methyl]phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 391.86 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-4-[4-[hydroxy(phenyl)methyl]phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 71769624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).