1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(morpholin-4-ylmethyl)-1,2,4-triazole-3-carboxylic acid;hydrochloride

C21H19Cl3N4O4 — CID 6455653

IUPAC1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(morpholin-4-ylmethyl)-1,2,4-triazole-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1nc(CN2CCOCC2)n(-c2ccc(Cl)cc2C(=O)c2ccccc2Cl)n1
InChIInChI=1S/C21H18Cl2N4O4.ClH/c22-13-5-6-17(15(11-13)19(28)14-3-1-2-4-16(14)23)27-18(24-20(25-27)21(29)30)12-26-7-9-31-10-8-26;/h1-6,11H,7-10,12H2,(H,29,30);1H
InChIKeyNNWJPEOZCGYCLF-UHFFFAOYSA-N
MW497.77 g/mol
LogP3.76
Rot. Bonds6

About 1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(morpholin-4-ylmethyl)-1,2,4-triazole-3-carboxylic acid;hydrochloride

1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(morpholin-4-ylmethyl)-1,2,4-triazole-3-carboxylic acid;hydrochloride (PubChem CID 6455653) has the molecular formula C21H19Cl3N4O4 and a molecular weight of 497.77 g/mol. Its IUPAC name is 1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(morpholin-4-ylmethyl)-1,2,4-triazole-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(morpholin-4-ylmethyl)-1,2,4-triazole-3-carboxylic acid;hydrochloride
PubChem CID6455653
Molecular FormulaC21H19Cl3N4O4
Molecular Weight497.77 g/mol
Exact Mass496.05
IUPAC Name1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(morpholin-4-ylmethyl)-1,2,4-triazole-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1nc(CN2CCOCC2)n(-c2ccc(Cl)cc2C(=O)c2ccccc2Cl)n1
InChIInChI=1S/C21H18Cl2N4O4.ClH/c22-13-5-6-17(15(11-13)19(28)14-3-1-2-4-16(14)23)27-18(24-20(25-27)21(29)30)12-26-7-9-31-10-8-26;/h1-6,11H,7-10,12H2,(H,29,30);1H
InChIKeyNNWJPEOZCGYCLF-UHFFFAOYSA-N
XLogP3.76
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.77
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(morpholin-4-ylmethyl)-1,2,4-triazole-3-carboxylic acid;hydrochloride with MolForge

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Related Compounds

1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-[(dimethylamino)methyl]-1,2,4-triazole-3-carboxamide
CID 12831738
5-(benzamidomethyl)-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide
CID 13078279
methyl 1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(diethylaminomethyl)-1,2,4-triazole-3-carboxylate
CID 54132482
ethyl 5-[[(2-aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-1,2,4-triazole-3-carboxylate
CID 21315215
[5-chloro-2-[5-(chloromethyl)-3-(morpholine-4-carbonyl)-1,2,4-triazol-1-yl]phenyl]-(4-methoxyphenyl)methanone
CID 13255895
(2,5-dichlorophenyl)-[4-(morpholin-4-ylmethyl)phenyl]methanone
CID 24724256
ethyl 1-(2-benzoyl-4-chlorophenyl)-5-(chloromethyl)-1,2,4-triazole-3-carboxylate
CID 13255879
1-(4-chloro-2-fluorophenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid
CID 43652509
2,4-dichloro-N-(2-morpholin-4-ylethyl)-N-phenylbenzamide
CID 99181718
2-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44933409
[2-(azetidin-1-ylmethyl)phenyl]-(2,4-dichlorophenyl)methanone
CID 24725330
(2,3-dichlorophenyl)-[3-(morpholin-4-ylmethyl)imidazo[1,5-a]pyridin-1-yl]methanone
CID 57436279

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(morpholin-4-ylmethyl)-1,2,4-triazole-3-carboxylic acid;hydrochloride?
The IUPAC name of 1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(morpholin-4-ylmethyl)-1,2,4-triazole-3-carboxylic acid;hydrochloride (CID 6455653) is 1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(morpholin-4-ylmethyl)-1,2,4-triazole-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(morpholin-4-ylmethyl)-1,2,4-triazole-3-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(morpholin-4-ylmethyl)-1,2,4-triazole-3-carboxylic acid;hydrochloride is Cl.O=C(O)c1nc(CN2CCOCC2)n(-c2ccc(Cl)cc2C(=O)c2ccccc2Cl)n1.
What is the InChIKey of 1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(morpholin-4-ylmethyl)-1,2,4-triazole-3-carboxylic acid;hydrochloride?
The InChIKey is NNWJPEOZCGYCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N4O4.ClH/c22-13-5-6-17(15(11-13)19(28)14-3-1-2-4-16(14)23)27-18(24-20(25-27)21(29)30)12-26-7-9-31-10-8-26;/h1-6,11H,7-10,12H2,(H,29,30);1H.
What are the key properties of 1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(morpholin-4-ylmethyl)-1,2,4-triazole-3-carboxylic acid;hydrochloride?
1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(morpholin-4-ylmethyl)-1,2,4-triazole-3-carboxylic acid;hydrochloride has a molecular weight of 497.77 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(morpholin-4-ylmethyl)-1,2,4-triazole-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 6455653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).