3-[(2-chloro-5-methoxyphenyl)methyl]-4-phenyl-1,5-dihydro-1,2,4-triazole

C16H16ClN3O — CID 142678452

IUPAC3-[(2-chloro-5-methoxyphenyl)methyl]-4-phenyl-1,5-dihydro-1,2,4-triazole
SMILESCOc1ccc(Cl)c(CC2=NNCN2c2ccccc2)c1
InChIInChI=1S/C16H16ClN3O/c1-21-14-7-8-15(17)12(9-14)10-16-19-18-11-20(16)13-5-3-2-4-6-13/h2-9,18H,10-11H2,1H3
InChIKeyPAVMTWSPQUEYAJ-UHFFFAOYSA-N
MW301.78 g/mol
LogP3.27
Rot. Bonds4

About 3-[(2-chloro-5-methoxyphenyl)methyl]-4-phenyl-1,5-dihydro-1,2,4-triazole

3-[(2-chloro-5-methoxyphenyl)methyl]-4-phenyl-1,5-dihydro-1,2,4-triazole (PubChem CID 142678452) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is 3-[(2-chloro-5-methoxyphenyl)methyl]-4-phenyl-1,5-dihydro-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-chloro-5-methoxyphenyl)methyl]-4-phenyl-1,5-dihydro-1,2,4-triazole
PubChem CID142678452
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC Name3-[(2-chloro-5-methoxyphenyl)methyl]-4-phenyl-1,5-dihydro-1,2,4-triazole
SMILESCOc1ccc(Cl)c(CC2=NNCN2c2ccccc2)c1
InChIInChI=1S/C16H16ClN3O/c1-21-14-7-8-15(17)12(9-14)10-16-19-18-11-20(16)13-5-3-2-4-6-13/h2-9,18H,10-11H2,1H3
InChIKeyPAVMTWSPQUEYAJ-UHFFFAOYSA-N
XLogP3.27
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-chlorophenyl)methyl]-4-(2-methoxy-5-methylphenyl)-1,5-dihydro-1,2,4-triazole
CID 142678444
3-(3-methoxyphenyl)-4-phenyl-1,5-dihydro-1,2,4-triazole
CID 142678376
3-[(2-chlorophenyl)methyl]-4-(2-methylphenyl)-1,5-dihydro-1,2,4-triazole
CID 142678386
4-(3-methoxyphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole
CID 54453976
1-methyl-2-[(4-phenyl-1,5-dihydro-1,2,4-triazol-3-yl)methyl]imidazo[4,5-b]pyridine
CID 95931759
(2-chloro-5-methoxyphenyl)methyl-triphenylphosphanium
CID 58901861
4-butyl-3-[(2-chlorophenyl)methyl]-1,5-dihydro-1,2,4-triazole
CID 142678470
2-(2-chloro-5-methoxyphenyl)ethanamine;hydrochloride
CID 11687211
2-[(2-chloro-5-methoxyphenyl)methyl]propanedioic acid
CID 67770104
2-(3-bromopropyl)-1-chloro-4-methoxybenzene
CID 22923967
2-benzyl-5-methoxyaniline;ethane
CID 142463807
2-[[(2-chlorophenyl)methylamino]methyl]-5-methoxyphenol
CID 61268747

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-methoxyphenyl)methyl]-4-phenyl-1,5-dihydro-1,2,4-triazole?
The IUPAC name of 3-[(2-chloro-5-methoxyphenyl)methyl]-4-phenyl-1,5-dihydro-1,2,4-triazole (CID 142678452) is 3-[(2-chloro-5-methoxyphenyl)methyl]-4-phenyl-1,5-dihydro-1,2,4-triazole.
What is the SMILES notation for 3-[(2-chloro-5-methoxyphenyl)methyl]-4-phenyl-1,5-dihydro-1,2,4-triazole?
The canonical SMILES for 3-[(2-chloro-5-methoxyphenyl)methyl]-4-phenyl-1,5-dihydro-1,2,4-triazole is COc1ccc(Cl)c(CC2=NNCN2c2ccccc2)c1.
What is the InChIKey of 3-[(2-chloro-5-methoxyphenyl)methyl]-4-phenyl-1,5-dihydro-1,2,4-triazole?
The InChIKey is PAVMTWSPQUEYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O/c1-21-14-7-8-15(17)12(9-14)10-16-19-18-11-20(16)13-5-3-2-4-6-13/h2-9,18H,10-11H2,1H3.
What are the key properties of 3-[(2-chloro-5-methoxyphenyl)methyl]-4-phenyl-1,5-dihydro-1,2,4-triazole?
3-[(2-chloro-5-methoxyphenyl)methyl]-4-phenyl-1,5-dihydro-1,2,4-triazole has a molecular weight of 301.78 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5-methoxyphenyl)methyl]-4-phenyl-1,5-dihydro-1,2,4-triazole is sourced from PubChem (CID 142678452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).