1-(3-chlorophenyl)-5-(3-methoxy-4-phenylmethoxyphenyl)-1,2,4-triazole

C22H18ClN3O2 — CID 1356374

IUPAC1-(3-chlorophenyl)-5-(3-methoxy-4-phenylmethoxyphenyl)-1,2,4-triazole
SMILESCOc1cc(-c2ncnn2-c2cccc(Cl)c2)ccc1OCc1ccccc1
InChIInChI=1S/C22H18ClN3O2/c1-27-21-12-17(10-11-20(21)28-14-16-6-3-2-4-7-16)22-24-15-25-26(22)19-9-5-8-18(23)13-19/h2-13,15H,14H2,1H3
InChIKeyDKMZOHYPUAOSJK-UHFFFAOYSA-N
MW391.86 g/mol
LogP5.18
Rot. Bonds6

About 1-(3-chlorophenyl)-5-(3-methoxy-4-phenylmethoxyphenyl)-1,2,4-triazole

1-(3-chlorophenyl)-5-(3-methoxy-4-phenylmethoxyphenyl)-1,2,4-triazole (PubChem CID 1356374) has the molecular formula C22H18ClN3O2 and a molecular weight of 391.86 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-5-(3-methoxy-4-phenylmethoxyphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(3-chlorophenyl)-5-(3-methoxy-4-phenylmethoxyphenyl)-1,2,4-triazole
PubChem CID1356374
Molecular FormulaC22H18ClN3O2
Molecular Weight391.86 g/mol
Exact Mass391.11
IUPAC Name1-(3-chlorophenyl)-5-(3-methoxy-4-phenylmethoxyphenyl)-1,2,4-triazole
SMILESCOc1cc(-c2ncnn2-c2cccc(Cl)c2)ccc1OCc1ccccc1
InChIInChI=1S/C22H18ClN3O2/c1-27-21-12-17(10-11-20(21)28-14-16-6-3-2-4-7-16)22-24-15-25-26(22)19-9-5-8-18(23)13-19/h2-13,15H,14H2,1H3
InChIKeyDKMZOHYPUAOSJK-UHFFFAOYSA-N
XLogP5.18
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.86
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-chlorophenyl)-4-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6879305
2-[3-benzyl-5-chloro-2-(3-methoxy-4-phenylmethoxyphenyl)imidazol-4-yl]acetonitrile
CID 13075834
5-(4-chlorophenyl)-1-phenyl-1,2,4-triazole
CID 13171070
5-(3-methoxy-4-phenylmethoxyphenyl)-2H-tetrazole
CID 863210
3-methoxy-4-phenylmethoxybenzaldehyde
CID 161042191
1-[4-(3-methoxy-4-phenylmethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)pyrazol-1-yl]ethanone
CID 141435693
1-(3-chloro-4-methoxyphenyl)-4-phenylmethoxyindazole
CID 59272957
2-(4-chlorophenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 3118152
2-methoxy-4-(3-methyl-4-phenylmethoxyphenyl)phenol
CID 145389555
3-(3-chlorophenyl)-4-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6878682
2-(chloromethyl)-5-(3-methoxy-4-phenylmethoxyphenyl)-1,3,4-oxadiazole
CID 46944561
2-(3-methoxy-4-phenylmethoxyphenyl)-5,6-dimethyl-1H-benzimidazole
CID 110535216

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-5-(3-methoxy-4-phenylmethoxyphenyl)-1,2,4-triazole?
The IUPAC name of 1-(3-chlorophenyl)-5-(3-methoxy-4-phenylmethoxyphenyl)-1,2,4-triazole (CID 1356374) is 1-(3-chlorophenyl)-5-(3-methoxy-4-phenylmethoxyphenyl)-1,2,4-triazole.
What is the SMILES notation for 1-(3-chlorophenyl)-5-(3-methoxy-4-phenylmethoxyphenyl)-1,2,4-triazole?
The canonical SMILES for 1-(3-chlorophenyl)-5-(3-methoxy-4-phenylmethoxyphenyl)-1,2,4-triazole is COc1cc(-c2ncnn2-c2cccc(Cl)c2)ccc1OCc1ccccc1.
What is the InChIKey of 1-(3-chlorophenyl)-5-(3-methoxy-4-phenylmethoxyphenyl)-1,2,4-triazole?
The InChIKey is DKMZOHYPUAOSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O2/c1-27-21-12-17(10-11-20(21)28-14-16-6-3-2-4-7-16)22-24-15-25-26(22)19-9-5-8-18(23)13-19/h2-13,15H,14H2,1H3.
What are the key properties of 1-(3-chlorophenyl)-5-(3-methoxy-4-phenylmethoxyphenyl)-1,2,4-triazole?
1-(3-chlorophenyl)-5-(3-methoxy-4-phenylmethoxyphenyl)-1,2,4-triazole has a molecular weight of 391.86 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-5-(3-methoxy-4-phenylmethoxyphenyl)-1,2,4-triazole is sourced from PubChem (CID 1356374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).