1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-[(dimethylamino)methyl]-1,2,4-triazole-3-carboxamide

C19H17Cl2N5O2 — CID 12831738

IUPAC1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-[(dimethylamino)methyl]-1,2,4-triazole-3-carboxamide
SMILESCN(C)Cc1nc(C(N)=O)nn1-c1ccc(Cl)cc1C(=O)c1ccccc1Cl
InChIInChI=1S/C19H17Cl2N5O2/c1-25(2)10-16-23-19(18(22)28)24-26(16)15-8-7-11(20)9-13(15)17(27)12-5-3-4-6-14(12)21/h3-9H,10H2,1-2H3,(H2,22,28)
InChIKeyMMQJREHEIQLQIM-UHFFFAOYSA-N
MW418.28 g/mol
LogP2.97
Rot. Bonds6

About 1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-[(dimethylamino)methyl]-1,2,4-triazole-3-carboxamide

1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-[(dimethylamino)methyl]-1,2,4-triazole-3-carboxamide (PubChem CID 12831738) has the molecular formula C19H17Cl2N5O2 and a molecular weight of 418.28 g/mol. Its IUPAC name is 1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-[(dimethylamino)methyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-[(dimethylamino)methyl]-1,2,4-triazole-3-carboxamide
PubChem CID12831738
Molecular FormulaC19H17Cl2N5O2
Molecular Weight418.28 g/mol
Exact Mass417.08
IUPAC Name1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-[(dimethylamino)methyl]-1,2,4-triazole-3-carboxamide
SMILESCN(C)Cc1nc(C(N)=O)nn1-c1ccc(Cl)cc1C(=O)c1ccccc1Cl
InChIInChI=1S/C19H17Cl2N5O2/c1-25(2)10-16-23-19(18(22)28)24-26(16)15-8-7-11(20)9-13(15)17(27)12-5-3-4-6-14(12)21/h3-9H,10H2,1-2H3,(H2,22,28)
InChIKeyMMQJREHEIQLQIM-UHFFFAOYSA-N
XLogP2.97
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.28
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(diethylaminomethyl)-1,2,4-triazole-3-carboxylate
CID 54132482
5-(benzamidomethyl)-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide
CID 13078279
ethyl 5-[[(2-aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-1,2,4-triazole-3-carboxylate
CID 21315215
1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(morpholin-4-ylmethyl)-1,2,4-triazole-3-carboxylic acid;hydrochloride
CID 6455653
ethyl 1-(2-benzoyl-4-chlorophenyl)-5-(chloromethyl)-1,2,4-triazole-3-carboxylate
CID 13255879
1-(2-benzoyl-4-chlorophenyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide
CID 163973088
N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]methyl]-2-(dimethylamino)acetamide
CID 21325742
[5-chloro-2-[3-(iodomethyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone
CID 21488662
[5-chloro-2-[3-[(dimethylamino)methyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(2,6-difluorophenyl)methanone
CID 21450805
(2-amino-5-chlorophenyl)-(2-chlorophenyl)methanone
CID 18069
(2-chlorophenyl)-[2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)-4-methylimidazol-1-yl]-5-nitrophenyl]methanone
CID 21482343
[5-chloro-2-[3-[2-(dimethylamino)propyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(2-fluorophenyl)methanone
CID 21494762

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-[(dimethylamino)methyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-[(dimethylamino)methyl]-1,2,4-triazole-3-carboxamide (CID 12831738) is 1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-[(dimethylamino)methyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-[(dimethylamino)methyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-[(dimethylamino)methyl]-1,2,4-triazole-3-carboxamide is CN(C)Cc1nc(C(N)=O)nn1-c1ccc(Cl)cc1C(=O)c1ccccc1Cl.
What is the InChIKey of 1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-[(dimethylamino)methyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is MMQJREHEIQLQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N5O2/c1-25(2)10-16-23-19(18(22)28)24-26(16)15-8-7-11(20)9-13(15)17(27)12-5-3-4-6-14(12)21/h3-9H,10H2,1-2H3,(H2,22,28).
What are the key properties of 1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-[(dimethylamino)methyl]-1,2,4-triazole-3-carboxamide?
1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-[(dimethylamino)methyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 418.28 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-[(dimethylamino)methyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 12831738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).