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

C50H48Br2Cl2N8O5S2 — CID 159818284

About 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

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 (PubChem CID 159818284) has the molecular formula C50H48Br2Cl2N8O5S2 and a molecular weight of 1135.83 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159818284
• Molecular Formula: C50H48Br2Cl2N8O5S2
• Molecular Weight: 1135.83 g/mol
• Exact Mass: 1132.09
• IUPAC Name: 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
• SMILES: C.C=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.Cc1ccc(NC(=O)CO)c(Cl)c1.Nc1ccc(C(=O)O)cc1Cl.S=c1[nH]nc(Br)n1-c1ccc(C2CC2)c2ccccc12
• InChI: InChI=1S/C18H16BrN3OS.C15H12BrN3S.C9H10ClNO2.C7H6ClNO2.CH4/c1-11(23)10-24-18-21-20-17(19)22(18)16-9-8-13(12-6-7-12)14-4-2-3-5-15(14)16;16-14-17-18-15(20)19(14)13-8-7-10(9-5-6-9)11-3-1-2-4-12(11)13;1-6-2-3-8(7(10)4-6)11-9(13)5-12;8-5-3-4(7(10)11)1-2-6(5)9;/h2-5,8-9,12,23H,1,6-7,10H2;1-4,7-9H,5-6H2,(H,18,20);2-4,12H,5H2,1H3,(H,11,13);1-3H,9H2,(H,10,11);1H4
• InChIKey: NLXAIHUNZNTUSF-UHFFFAOYSA-N
• XLogP: 13.78
• TPSA: 197.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1135.83
LogP ≤ 5	13.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C.C=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.Cc1ccc(NC(=O)CO)c(Cl)c1.Nc1ccc(C(=O)O)cc1Cl.S=c1[nH]nc(Br)n1-c1ccc(C2CC2)c2ccccc12.

What is the InChIKey of 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?

The InChIKey is NLXAIHUNZNTUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3OS.C15H12BrN3S.C9H10ClNO2.C7H6ClNO2.CH4/c1-11(23)10-24-18-21-20-17(19)22(18)16-9-8-13(12-6-7-12)14-4-2-3-5-15(14)16;16-14-17-18-15(20)19(14)13-8-7-10(9-5-6-9)11-3-1-2-4-12(11)13;1-6-2-3-8(7(10)4-6)11-9(13)5-12;8-5-3-4(7(10)11)1-2-6(5)9;/h2-5,8-9,12,23H,1,6-7,10H2;1-4,7-9H,5-6H2,(H,18,20);2-4,12H,5H2,1H3,(H,11,13);1-3H,9H2,(H,10,11);1H4.

What are the key properties of 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?

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 has a molecular weight of 1135.83 g/mol, XLogP of 13.78, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159818284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).