3-[(2-chlorophenyl)methyl]-4-(2-methoxy-5-methylphenyl)-1,5-dihydro-1,2,4-triazole

C17H18ClN3O — CID 142678444

IUPAC3-[(2-chlorophenyl)methyl]-4-(2-methoxy-5-methylphenyl)-1,5-dihydro-1,2,4-triazole
SMILESCOc1ccc(C)cc1N1CNN=C1Cc1ccccc1Cl
InChIInChI=1S/C17H18ClN3O/c1-12-7-8-16(22-2)15(9-12)21-11-19-20-17(21)10-13-5-3-4-6-14(13)18/h3-9,19H,10-11H2,1-2H3
InChIKeyDHYKRZAJSFRGNW-UHFFFAOYSA-N
MW315.80 g/mol
LogP3.58
Rot. Bonds4

About 3-[(2-chlorophenyl)methyl]-4-(2-methoxy-5-methylphenyl)-1,5-dihydro-1,2,4-triazole

3-[(2-chlorophenyl)methyl]-4-(2-methoxy-5-methylphenyl)-1,5-dihydro-1,2,4-triazole (PubChem CID 142678444) has the molecular formula C17H18ClN3O and a molecular weight of 315.80 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-4-(2-methoxy-5-methylphenyl)-1,5-dihydro-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-4-(2-methoxy-5-methylphenyl)-1,5-dihydro-1,2,4-triazole
PubChem CID142678444
Molecular FormulaC17H18ClN3O
Molecular Weight315.80 g/mol
Exact Mass315.11
IUPAC Name3-[(2-chlorophenyl)methyl]-4-(2-methoxy-5-methylphenyl)-1,5-dihydro-1,2,4-triazole
SMILESCOc1ccc(C)cc1N1CNN=C1Cc1ccccc1Cl
InChIInChI=1S/C17H18ClN3O/c1-12-7-8-16(22-2)15(9-12)21-11-19-20-17(21)10-13-5-3-4-6-14(13)18/h3-9,19H,10-11H2,1-2H3
InChIKeyDHYKRZAJSFRGNW-UHFFFAOYSA-N
XLogP3.58
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-chlorophenyl)methyl]-4-(2-methylphenyl)-1,5-dihydro-1,2,4-triazole
CID 142678386
3-[(2-chloro-5-methoxyphenyl)methyl]-4-phenyl-1,5-dihydro-1,2,4-triazole
CID 142678452
4-butyl-3-[(2-chlorophenyl)methyl]-1,5-dihydro-1,2,4-triazole
CID 142678470
2-[(2-chlorophenyl)methylsulfanyl]-3-(2-methoxy-5-methylphenyl)-5H-pyrimido[5,4-b]indol-4-one
CID 43936439
1-[2-[3-[(2-chlorophenyl)methyl]-1,5-dihydro-1,2,4-triazol-4-yl]ethyl]piperidine
CID 142678380
5-[(2-chlorophenyl)methyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-4-methyl-1H-pyrimidin-6-one
CID 135762505
(2-chlorophenyl)-[4-(2-methoxy-5-methylphenyl)piperazin-1-yl]methanone
CID 113077542
2-[(2-chlorophenyl)methoxy]-5-methylaniline
CID 39350494
2-[3-[(2-chlorophenyl)methyl]-4-methoxyphenyl]pyrimidine
CID 139050818
N-(2,6-dichlorophenyl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113188236
6-[(2-chlorophenyl)methylamino]-N-(2-methoxy-5-methylphenyl)-2-methylpyrimidine-4-carboxamide
CID 109369995
1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrole
CID 39243590

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-4-(2-methoxy-5-methylphenyl)-1,5-dihydro-1,2,4-triazole?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-4-(2-methoxy-5-methylphenyl)-1,5-dihydro-1,2,4-triazole (CID 142678444) is 3-[(2-chlorophenyl)methyl]-4-(2-methoxy-5-methylphenyl)-1,5-dihydro-1,2,4-triazole.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-4-(2-methoxy-5-methylphenyl)-1,5-dihydro-1,2,4-triazole?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-4-(2-methoxy-5-methylphenyl)-1,5-dihydro-1,2,4-triazole is COc1ccc(C)cc1N1CNN=C1Cc1ccccc1Cl.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-4-(2-methoxy-5-methylphenyl)-1,5-dihydro-1,2,4-triazole?
The InChIKey is DHYKRZAJSFRGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O/c1-12-7-8-16(22-2)15(9-12)21-11-19-20-17(21)10-13-5-3-4-6-14(13)18/h3-9,19H,10-11H2,1-2H3.
What are the key properties of 3-[(2-chlorophenyl)methyl]-4-(2-methoxy-5-methylphenyl)-1,5-dihydro-1,2,4-triazole?
3-[(2-chlorophenyl)methyl]-4-(2-methoxy-5-methylphenyl)-1,5-dihydro-1,2,4-triazole has a molecular weight of 315.80 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-4-(2-methoxy-5-methylphenyl)-1,5-dihydro-1,2,4-triazole is sourced from PubChem (CID 142678444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).