4-(2-chlorobenzoyl)-5-[3-[[(3-chlorophenyl)carbamoylamino]methyl]-5-methyl-1,2,4-triazol-4-yl]thiophene-2-carboxylic acid

C23H17Cl2N5O4S — CID 19085378

IUPAC4-(2-chlorobenzoyl)-5-[3-[[(3-chlorophenyl)carbamoylamino]methyl]-5-methyl-1,2,4-triazol-4-yl]thiophene-2-carboxylic acid
SMILESCc1nnc(CNC(=O)Nc2cccc(Cl)c2)n1-c1sc(C(=O)O)cc1C(=O)c1ccccc1Cl
InChIInChI=1S/C23H17Cl2N5O4S/c1-12-28-29-19(11-26-23(34)27-14-6-4-5-13(24)9-14)30(12)21-16(10-18(35-21)22(32)33)20(31)15-7-2-3-8-17(15)25/h2-10H,11H2,1H3,(H,32,33)(H2,26,27,34)
InChIKeyZSPQEIGWNRBHII-UHFFFAOYSA-N
MW530.39 g/mol
LogP5.19
Rot. Bonds7

About 4-(2-chlorobenzoyl)-5-[3-[[(3-chlorophenyl)carbamoylamino]methyl]-5-methyl-1,2,4-triazol-4-yl]thiophene-2-carboxylic acid

4-(2-chlorobenzoyl)-5-[3-[[(3-chlorophenyl)carbamoylamino]methyl]-5-methyl-1,2,4-triazol-4-yl]thiophene-2-carboxylic acid (PubChem CID 19085378) has the molecular formula C23H17Cl2N5O4S and a molecular weight of 530.39 g/mol. Its IUPAC name is 4-(2-chlorobenzoyl)-5-[3-[[(3-chlorophenyl)carbamoylamino]methyl]-5-methyl-1,2,4-triazol-4-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-chlorobenzoyl)-5-[3-[[(3-chlorophenyl)carbamoylamino]methyl]-5-methyl-1,2,4-triazol-4-yl]thiophene-2-carboxylic acid
PubChem CID19085378
Molecular FormulaC23H17Cl2N5O4S
Molecular Weight530.39 g/mol
Exact Mass529.04
IUPAC Name4-(2-chlorobenzoyl)-5-[3-[[(3-chlorophenyl)carbamoylamino]methyl]-5-methyl-1,2,4-triazol-4-yl]thiophene-2-carboxylic acid
SMILESCc1nnc(CNC(=O)Nc2cccc(Cl)c2)n1-c1sc(C(=O)O)cc1C(=O)c1ccccc1Cl
InChIInChI=1S/C23H17Cl2N5O4S/c1-12-28-29-19(11-26-23(34)27-14-6-4-5-13(24)9-14)30(12)21-16(10-18(35-21)22(32)33)20(31)15-7-2-3-8-17(15)25/h2-10H,11H2,1H3,(H,32,33)(H2,26,27,34)
InChIKeyZSPQEIGWNRBHII-UHFFFAOYSA-N
XLogP5.19
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.39
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[4-[3-(2-chlorobenzoyl)-5-methylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-(3-methoxyphenyl)urea
CID 19085244
methyl 2-[4-(2-chlorobenzoyl)-5-[3-[[(2-chlorophenyl)carbamoylamino]methyl]-5-methyl-1,2,4-triazol-4-yl]thiophen-2-yl]acetate
CID 86752705
1-[[4-[5-ethyl-3-(2-fluorobenzoyl)thiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-(3-methylphenyl)urea
CID 19085342
3-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methylcarbamoyl]benzoic acid
CID 19085310
N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 19085277
1-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]methyl]-3-(3-methoxyphenyl)urea
CID 19085171
1-[[4-[3-(2-chlorobenzoyl)-4,5-dimethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-(2-chlorophenyl)urea
CID 19085369
1-[[1-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]tetrazol-5-yl]methyl]-3-(3-methylphenyl)urea
CID 19085247
(2-chlorophenyl)-[5-ethyl-2-[3-(hydroxymethyl)-5-methyl-1,2,4-triazol-4-yl]thiophen-3-yl]methanone
CID 19085173
methyl 2-[4-(2-chlorobenzoyl)-5-[3-[[(3,4-dichlorobenzoyl)amino]methyl]-5-methyl-1,2,4-triazol-4-yl]thiophen-2-yl]acetate
CID 86752702
2-amino-N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-phenylpropanamide
CID 15567882
1-(3-chlorophenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea
CID 110874593

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorobenzoyl)-5-[3-[[(3-chlorophenyl)carbamoylamino]methyl]-5-methyl-1,2,4-triazol-4-yl]thiophene-2-carboxylic acid?
The IUPAC name of 4-(2-chlorobenzoyl)-5-[3-[[(3-chlorophenyl)carbamoylamino]methyl]-5-methyl-1,2,4-triazol-4-yl]thiophene-2-carboxylic acid (CID 19085378) is 4-(2-chlorobenzoyl)-5-[3-[[(3-chlorophenyl)carbamoylamino]methyl]-5-methyl-1,2,4-triazol-4-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-(2-chlorobenzoyl)-5-[3-[[(3-chlorophenyl)carbamoylamino]methyl]-5-methyl-1,2,4-triazol-4-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-(2-chlorobenzoyl)-5-[3-[[(3-chlorophenyl)carbamoylamino]methyl]-5-methyl-1,2,4-triazol-4-yl]thiophene-2-carboxylic acid is Cc1nnc(CNC(=O)Nc2cccc(Cl)c2)n1-c1sc(C(=O)O)cc1C(=O)c1ccccc1Cl.
What is the InChIKey of 4-(2-chlorobenzoyl)-5-[3-[[(3-chlorophenyl)carbamoylamino]methyl]-5-methyl-1,2,4-triazol-4-yl]thiophene-2-carboxylic acid?
The InChIKey is ZSPQEIGWNRBHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N5O4S/c1-12-28-29-19(11-26-23(34)27-14-6-4-5-13(24)9-14)30(12)21-16(10-18(35-21)22(32)33)20(31)15-7-2-3-8-17(15)25/h2-10H,11H2,1H3,(H,32,33)(H2,26,27,34).
What are the key properties of 4-(2-chlorobenzoyl)-5-[3-[[(3-chlorophenyl)carbamoylamino]methyl]-5-methyl-1,2,4-triazol-4-yl]thiophene-2-carboxylic acid?
4-(2-chlorobenzoyl)-5-[3-[[(3-chlorophenyl)carbamoylamino]methyl]-5-methyl-1,2,4-triazol-4-yl]thiophene-2-carboxylic acid has a molecular weight of 530.39 g/mol, XLogP of 5.19, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorobenzoyl)-5-[3-[[(3-chlorophenyl)carbamoylamino]methyl]-5-methyl-1,2,4-triazol-4-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 19085378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).