4-[[2-[[5-amino-4-(2-chloro-4-cyclopropyl-6-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoic acid

C21H19Cl2N5O3S — CID 59813099

IUPAC4-[[2-[[5-amino-4-(2-chloro-4-cyclopropyl-6-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoic acid
SMILESCc1cc(C2CC2)cc(Cl)c1-n1c(N)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C21H19Cl2N5O3S/c1-10-6-13(11-2-3-11)8-15(23)18(10)28-20(24)26-27-21(28)32-9-17(29)25-16-5-4-12(19(30)31)7-14(16)22/h4-8,11H,2-3,9H2,1H3,(H2,24,26)(H,25,29)(H,30,31)
InChIKeyKJAIVZYOEFIPNF-UHFFFAOYSA-N
MW492.39 g/mol
LogP4.77
Rot. Bonds7

About 4-[[2-[[5-amino-4-(2-chloro-4-cyclopropyl-6-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoic acid

4-[[2-[[5-amino-4-(2-chloro-4-cyclopropyl-6-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoic acid (PubChem CID 59813099) has the molecular formula C21H19Cl2N5O3S and a molecular weight of 492.39 g/mol. Its IUPAC name is 4-[[2-[[5-amino-4-(2-chloro-4-cyclopropyl-6-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoic acid.

Molecular Properties

Compound Name4-[[2-[[5-amino-4-(2-chloro-4-cyclopropyl-6-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoic acid
PubChem CID59813099
Molecular FormulaC21H19Cl2N5O3S
Molecular Weight492.39 g/mol
Exact Mass491.06
IUPAC Name4-[[2-[[5-amino-4-(2-chloro-4-cyclopropyl-6-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoic acid
SMILESCc1cc(C2CC2)cc(Cl)c1-n1c(N)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C21H19Cl2N5O3S/c1-10-6-13(11-2-3-11)8-15(23)18(10)28-20(24)26-27-21(28)32-9-17(29)25-16-5-4-12(19(30)31)7-14(16)22/h4-8,11H,2-3,9H2,1H3,(H2,24,26)(H,25,29)(H,30,31)
InChIKeyKJAIVZYOEFIPNF-UHFFFAOYSA-N
XLogP4.77
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.39
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[2-[[5-amino-4-(2-chloro-4-cyclopropyl-6-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoic acid with MolForge

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Related Compounds

2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-4-methylphenyl)acetamide
CID 2601871
4-[[2-[[5-bromo-4-(4-cyclopropyl-7-ethoxynaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoic acid
CID 71727444
2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 40655882
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(2-chloro-4-methylphenyl)acetamide
CID 9274229
3-chloro-4-[(2-hydroxyacetyl)amino]benzoic acid
CID 70643359
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 8722885
4-chloro-3-[[2-[[5-[[(3,4-dichlorobenzoyl)amino]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 3466950
N-(4-bromo-2-chlorophenyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46694205
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 16586459
3-chloro-4-[[2-[2-(2-chloro-4-methylphenyl)phenyl]sulfanylacetyl]amino]benzoic acid
CID 5275171
3-chloro-4-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid
CID 79271626
4-amino-3-chlorobenzoic acid;3-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1H-1,2,4-triazole-5-thione;3-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol;N-(2-chloro-4-methylphenyl)-2-hydroxyacetamide;methane
CID 159818284

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[5-amino-4-(2-chloro-4-cyclopropyl-6-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoic acid?
The IUPAC name of 4-[[2-[[5-amino-4-(2-chloro-4-cyclopropyl-6-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoic acid (CID 59813099) is 4-[[2-[[5-amino-4-(2-chloro-4-cyclopropyl-6-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoic acid.
What is the SMILES notation for 4-[[2-[[5-amino-4-(2-chloro-4-cyclopropyl-6-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoic acid?
The canonical SMILES for 4-[[2-[[5-amino-4-(2-chloro-4-cyclopropyl-6-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoic acid is Cc1cc(C2CC2)cc(Cl)c1-n1c(N)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 4-[[2-[[5-amino-4-(2-chloro-4-cyclopropyl-6-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoic acid?
The InChIKey is KJAIVZYOEFIPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5O3S/c1-10-6-13(11-2-3-11)8-15(23)18(10)28-20(24)26-27-21(28)32-9-17(29)25-16-5-4-12(19(30)31)7-14(16)22/h4-8,11H,2-3,9H2,1H3,(H2,24,26)(H,25,29)(H,30,31).
What are the key properties of 4-[[2-[[5-amino-4-(2-chloro-4-cyclopropyl-6-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoic acid?
4-[[2-[[5-amino-4-(2-chloro-4-cyclopropyl-6-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoic acid has a molecular weight of 492.39 g/mol, XLogP of 4.77, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[5-amino-4-(2-chloro-4-cyclopropyl-6-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoic acid is sourced from PubChem (CID 59813099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).