1-(4-chlorophenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-propan-2-ylpyrazole-4-carboxamide

C18H21ClN6OS — CID 56546632

About 1-(4-chlorophenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-propan-2-ylpyrazole-4-carboxamide

1-(4-chlorophenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-propan-2-ylpyrazole-4-carboxamide (PubChem CID 56546632) has the molecular formula C18H21ClN6OS and a molecular weight of 404.93 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-propan-2-ylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-propan-2-ylpyrazole-4-carboxamide
• PubChem CID: 56546632
• Molecular Formula: C18H21ClN6OS
• Molecular Weight: 404.93 g/mol
• Exact Mass: 404.12
• IUPAC Name: 1-(4-chlorophenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-propan-2-ylpyrazole-4-carboxamide
• SMILES: CC(C)c1c(C(=O)NCCc2n[nH]c(=S)n2C)cnn1-c1ccc(Cl)cc1
• InChI: InChI=1S/C18H21ClN6OS/c1-11(2)16-14(10-21-25(16)13-6-4-12(19)5-7-13)17(26)20-9-8-15-22-23-18(27)24(15)3/h4-7,10-11H,8-9H2,1-3H3,(H,20,26)(H,23,27)
• InChIKey: LXUNRBYUCJDXKJ-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 80.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.93
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-propan-2-ylpyrazole-4-carboxamide?

The IUPAC name of 1-(4-chlorophenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-propan-2-ylpyrazole-4-carboxamide (CID 56546632) is 1-(4-chlorophenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-propan-2-ylpyrazole-4-carboxamide.

What is the SMILES notation for 1-(4-chlorophenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-propan-2-ylpyrazole-4-carboxamide?

The canonical SMILES for 1-(4-chlorophenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-propan-2-ylpyrazole-4-carboxamide is CC(C)c1c(C(=O)NCCc2n[nH]c(=S)n2C)cnn1-c1ccc(Cl)cc1.

What is the InChIKey of 1-(4-chlorophenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-propan-2-ylpyrazole-4-carboxamide?

The InChIKey is LXUNRBYUCJDXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6OS/c1-11(2)16-14(10-21-25(16)13-6-4-12(19)5-7-13)17(26)20-9-8-15-22-23-18(27)24(15)3/h4-7,10-11H,8-9H2,1-3H3,(H,20,26)(H,23,27).

What are the key properties of 1-(4-chlorophenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-propan-2-ylpyrazole-4-carboxamide?

1-(4-chlorophenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-propan-2-ylpyrazole-4-carboxamide has a molecular weight of 404.93 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-propan-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 56546632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).