[5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone

C24H21ClN4O2 — CID 5138554

IUPAC[5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)n2nc(-c3ccc(C)cc3)nc2NCc2ccccc2Cl)c1
InChIInChI=1S/C24H21ClN4O2/c1-16-10-12-17(13-11-16)22-27-24(26-15-19-6-3-4-9-21(19)25)29(28-22)23(30)18-7-5-8-20(14-18)31-2/h3-14H,15H2,1-2H3,(H,26,27,28)
InChIKeyUBICZSRUSPBRJY-UHFFFAOYSA-N
MW432.91 g/mol
LogP5.22
Rot. Bonds6

About [5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone

[5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone (PubChem CID 5138554) has the molecular formula C24H21ClN4O2 and a molecular weight of 432.91 g/mol. Its IUPAC name is [5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone
PubChem CID5138554
Molecular FormulaC24H21ClN4O2
Molecular Weight432.91 g/mol
Exact Mass432.14
IUPAC Name[5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)n2nc(-c3ccc(C)cc3)nc2NCc2ccccc2Cl)c1
InChIInChI=1S/C24H21ClN4O2/c1-16-10-12-17(13-11-16)22-27-24(26-15-19-6-3-4-9-21(19)25)29(28-22)23(30)18-7-5-8-20(14-18)31-2/h3-14H,15H2,1-2H3,(H,26,27,28)
InChIKeyUBICZSRUSPBRJY-UHFFFAOYSA-N
XLogP5.22
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.91
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[5-[(2-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(3-nitrophenyl)methanone
CID 3585428
[5-[(2-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(2,4-dichlorophenyl)methanone
CID 4313754
1-[5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]propan-1-one
CID 3430070
[5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone
CID 5125376
(3-methoxyphenyl)-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 4010869
[5-[(2-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone
CID 5160271
1-[5-[(2-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 4544739
(2-chlorophenyl)-[5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]methanone
CID 22332241
1-[5-[(2-chlorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]propan-1-one
CID 972144
1-[5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 3965765
[5-[(4-methoxyphenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 3887378
[5-(benzylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-chlorophenyl)methanone
CID 3637759

Frequently Asked Questions

What is the IUPAC name of [5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone (CID 5138554) is [5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)n2nc(-c3ccc(C)cc3)nc2NCc2ccccc2Cl)c1.
What is the InChIKey of [5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone?
The InChIKey is UBICZSRUSPBRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O2/c1-16-10-12-17(13-11-16)22-27-24(26-15-19-6-3-4-9-21(19)25)29(28-22)23(30)18-7-5-8-20(14-18)31-2/h3-14H,15H2,1-2H3,(H,26,27,28).
What are the key properties of [5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone?
[5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone has a molecular weight of 432.91 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 5138554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).