1-[3-chloro-5-[2-(dimethylamino)ethyl]phenyl]-5-methyl-1,2,4-triazole-3-carboxylic acid;1-[3-chloro-5-[(dimethylamino)methyl]phenyl]-5-methyl-1,2,4-triazole-3-carboxylic acid;1-(3-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid

C37H40Cl3N11O6 — CID 161436683

IUPAC1-[3-chloro-5-[2-(dimethylamino)ethyl]phenyl]-5-methyl-1,2,4-triazole-3-carboxylic acid;1-[3-chloro-5-[(dimethylamino)methyl]phenyl]-5-methyl-1,2,4-triazole-3-carboxylic acid;1-(3-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
SMILESCc1nc(C(=O)O)nn1-c1cc(Cl)cc(CCN(C)C)c1.Cc1nc(C(=O)O)nn1-c1cc(Cl)cc(CN(C)C)c1.Cc1nc(C(=O)O)nn1-c1cccc(Cl)c1
InChIInChI=1S/C14H17ClN4O2.C13H15ClN4O2.C10H8ClN3O2/c1-9-16-13(14(20)21)17-19(9)12-7-10(4-5-18(2)3)6-11(15)8-12;1-8-15-12(13(19)20)16-18(8)11-5-9(7-17(2)3)4-10(14)6-11;1-6-12-9(10(15)16)13-14(6)8-4-2-3-7(11)5-8/h6-8H,4-5H2,1-3H3,(H,20,21);4-6H,7H2,1-3H3,(H,19,20);2-5H,1H3,(H,15,16)
InChIKeyVYSVPPGTNJVRQL-UHFFFAOYSA-N
MW841.16 g/mol
LogP5.95
Rot. Bonds11

About 1-[3-chloro-5-[2-(dimethylamino)ethyl]phenyl]-5-methyl-1,2,4-triazole-3-carboxylic acid;1-[3-chloro-5-[(dimethylamino)methyl]phenyl]-5-methyl-1,2,4-triazole-3-carboxylic acid;1-(3-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid

1-[3-chloro-5-[2-(dimethylamino)ethyl]phenyl]-5-methyl-1,2,4-triazole-3-carboxylic acid;1-[3-chloro-5-[(dimethylamino)methyl]phenyl]-5-methyl-1,2,4-triazole-3-carboxylic acid;1-(3-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid (PubChem CID 161436683) has the molecular formula C37H40Cl3N11O6 and a molecular weight of 841.16 g/mol. Its IUPAC name is 1-[3-chloro-5-[2-(dimethylamino)ethyl]phenyl]-5-methyl-1,2,4-triazole-3-carboxylic acid;1-[3-chloro-5-[(dimethylamino)methyl]phenyl]-5-methyl-1,2,4-triazole-3-carboxylic acid;1-(3-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-chloro-5-[2-(dimethylamino)ethyl]phenyl]-5-methyl-1,2,4-triazole-3-carboxylic acid;1-[3-chloro-5-[(dimethylamino)methyl]phenyl]-5-methyl-1,2,4-triazole-3-carboxylic acid;1-(3-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
PubChem CID161436683
Molecular FormulaC37H40Cl3N11O6
Molecular Weight841.16 g/mol
Exact Mass839.22
IUPAC Name1-[3-chloro-5-[2-(dimethylamino)ethyl]phenyl]-5-methyl-1,2,4-triazole-3-carboxylic acid;1-[3-chloro-5-[(dimethylamino)methyl]phenyl]-5-methyl-1,2,4-triazole-3-carboxylic acid;1-(3-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
SMILESCc1nc(C(=O)O)nn1-c1cc(Cl)cc(CCN(C)C)c1.Cc1nc(C(=O)O)nn1-c1cc(Cl)cc(CN(C)C)c1.Cc1nc(C(=O)O)nn1-c1cccc(Cl)c1
InChIInChI=1S/C14H17ClN4O2.C13H15ClN4O2.C10H8ClN3O2/c1-9-16-13(14(20)21)17-19(9)12-7-10(4-5-18(2)3)6-11(15)8-12;1-8-15-12(13(19)20)16-18(8)11-5-9(7-17(2)3)4-10(14)6-11;1-6-12-9(10(15)16)13-14(6)8-4-2-3-7(11)5-8/h6-8H,4-5H2,1-3H3,(H,20,21);4-6H,7H2,1-3H3,(H,19,20);2-5H,1H3,(H,15,16)
InChIKeyVYSVPPGTNJVRQL-UHFFFAOYSA-N
XLogP5.95
TPSA210.51 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.16
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 1-[3-chloro-5-[2-(dimethylamino)ethyl]phenyl]-5-methyl-1,2,4-triazole-3-carboxylic acid;1-[3-chloro-5-[(dimethylamino)methyl]phenyl]-5-methyl-1,2,4-triazole-3-carboxylic acid;1-(3-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid with MolForge

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Related Compounds

1-(3-hydroxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
CID 115031139
1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
CID 43652270
1-(3-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
CID 43652213
(4-ethylpiperazin-1-yl)-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)methanone
CID 42692541
2-(3-chlorophenyl)-5-methylpyrazole-3-carboxylic acid
CID 75355715
2-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]acetic acid
CID 82513022
4-bromo-1-(3-chlorophenyl)-5-methylpyrazole-3-carboxylic acid
CID 55037987
N-[(3-chlorophenyl)methyl]-N,5-dimethyl-1-phenylpyrazole-3-carboxamide
CID 55754908
4-[(3-chlorophenyl)methyl-methylamino]-2,6-dimethylpyridine-3-carboxylic acid
CID 81036947
(4-benzylpiperazin-1-yl)-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)methanone
CID 42880815
(4-benzylpiperazin-1-yl)-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone
CID 24540168
1-(3-chlorophenyl)-N-[2-(dimethylamino)ethyl]-5-methyltriazole-4-carboxamide
CID 46858045

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-[2-(dimethylamino)ethyl]phenyl]-5-methyl-1,2,4-triazole-3-carboxylic acid;1-[3-chloro-5-[(dimethylamino)methyl]phenyl]-5-methyl-1,2,4-triazole-3-carboxylic acid;1-(3-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-[3-chloro-5-[2-(dimethylamino)ethyl]phenyl]-5-methyl-1,2,4-triazole-3-carboxylic acid;1-[3-chloro-5-[(dimethylamino)methyl]phenyl]-5-methyl-1,2,4-triazole-3-carboxylic acid;1-(3-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid (CID 161436683) is 1-[3-chloro-5-[2-(dimethylamino)ethyl]phenyl]-5-methyl-1,2,4-triazole-3-carboxylic acid;1-[3-chloro-5-[(dimethylamino)methyl]phenyl]-5-methyl-1,2,4-triazole-3-carboxylic acid;1-(3-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-[3-chloro-5-[2-(dimethylamino)ethyl]phenyl]-5-methyl-1,2,4-triazole-3-carboxylic acid;1-[3-chloro-5-[(dimethylamino)methyl]phenyl]-5-methyl-1,2,4-triazole-3-carboxylic acid;1-(3-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-[3-chloro-5-[2-(dimethylamino)ethyl]phenyl]-5-methyl-1,2,4-triazole-3-carboxylic acid;1-[3-chloro-5-[(dimethylamino)methyl]phenyl]-5-methyl-1,2,4-triazole-3-carboxylic acid;1-(3-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid is Cc1nc(C(=O)O)nn1-c1cc(Cl)cc(CCN(C)C)c1.Cc1nc(C(=O)O)nn1-c1cc(Cl)cc(CN(C)C)c1.Cc1nc(C(=O)O)nn1-c1cccc(Cl)c1.
What is the InChIKey of 1-[3-chloro-5-[2-(dimethylamino)ethyl]phenyl]-5-methyl-1,2,4-triazole-3-carboxylic acid;1-[3-chloro-5-[(dimethylamino)methyl]phenyl]-5-methyl-1,2,4-triazole-3-carboxylic acid;1-(3-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is VYSVPPGTNJVRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O2.C13H15ClN4O2.C10H8ClN3O2/c1-9-16-13(14(20)21)17-19(9)12-7-10(4-5-18(2)3)6-11(15)8-12;1-8-15-12(13(19)20)16-18(8)11-5-9(7-17(2)3)4-10(14)6-11;1-6-12-9(10(15)16)13-14(6)8-4-2-3-7(11)5-8/h6-8H,4-5H2,1-3H3,(H,20,21);4-6H,7H2,1-3H3,(H,19,20);2-5H,1H3,(H,15,16).
What are the key properties of 1-[3-chloro-5-[2-(dimethylamino)ethyl]phenyl]-5-methyl-1,2,4-triazole-3-carboxylic acid;1-[3-chloro-5-[(dimethylamino)methyl]phenyl]-5-methyl-1,2,4-triazole-3-carboxylic acid;1-(3-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid?
1-[3-chloro-5-[2-(dimethylamino)ethyl]phenyl]-5-methyl-1,2,4-triazole-3-carboxylic acid;1-[3-chloro-5-[(dimethylamino)methyl]phenyl]-5-methyl-1,2,4-triazole-3-carboxylic acid;1-(3-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid has a molecular weight of 841.16 g/mol, XLogP of 5.95, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-[2-(dimethylamino)ethyl]phenyl]-5-methyl-1,2,4-triazole-3-carboxylic acid;1-[3-chloro-5-[(dimethylamino)methyl]phenyl]-5-methyl-1,2,4-triazole-3-carboxylic acid;1-(3-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 161436683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).