2-[[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-5-cyclopropyl-4-ethyl-1,2,4-triazole-3-thione

C22H29ClN6S — CID 24505374

About 2-[[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-5-cyclopropyl-4-ethyl-1,2,4-triazole-3-thione

2-[[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-5-cyclopropyl-4-ethyl-1,2,4-triazole-3-thione (PubChem CID 24505374) has the molecular formula C22H29ClN6S and a molecular weight of 445.04 g/mol. Its IUPAC name is 2-[[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-5-cyclopropyl-4-ethyl-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 2-[[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-5-cyclopropyl-4-ethyl-1,2,4-triazole-3-thione
• PubChem CID: 24505374
• Molecular Formula: C22H29ClN6S
• Molecular Weight: 445.04 g/mol
• Exact Mass: 444.19
• IUPAC Name: 2-[[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-5-cyclopropyl-4-ethyl-1,2,4-triazole-3-thione
• SMILES: CCn1c(C2CC2)nn(CN(C)Cc2c(C)nn(Cc3ccccc3Cl)c2C)c1=S
• InChI: InChI=1S/C22H29ClN6S/c1-5-27-21(17-10-11-17)25-29(22(27)30)14-26(4)13-19-15(2)24-28(16(19)3)12-18-8-6-7-9-20(18)23/h6-9,17H,5,10-14H2,1-4H3
• InChIKey: RBRVCAOLKUHLMM-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 43.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.04
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-5-cyclopropyl-4-ethyl-1,2,4-triazole-3-thione?

The IUPAC name of 2-[[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-5-cyclopropyl-4-ethyl-1,2,4-triazole-3-thione (CID 24505374) is 2-[[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-5-cyclopropyl-4-ethyl-1,2,4-triazole-3-thione.

What is the SMILES notation for 2-[[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-5-cyclopropyl-4-ethyl-1,2,4-triazole-3-thione?

The canonical SMILES for 2-[[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-5-cyclopropyl-4-ethyl-1,2,4-triazole-3-thione is CCn1c(C2CC2)nn(CN(C)Cc2c(C)nn(Cc3ccccc3Cl)c2C)c1=S.

What is the InChIKey of 2-[[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-5-cyclopropyl-4-ethyl-1,2,4-triazole-3-thione?

The InChIKey is RBRVCAOLKUHLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN6S/c1-5-27-21(17-10-11-17)25-29(22(27)30)14-26(4)13-19-15(2)24-28(16(19)3)12-18-8-6-7-9-20(18)23/h6-9,17H,5,10-14H2,1-4H3.

What are the key properties of 2-[[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-5-cyclopropyl-4-ethyl-1,2,4-triazole-3-thione?

2-[[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-5-cyclopropyl-4-ethyl-1,2,4-triazole-3-thione has a molecular weight of 445.04 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-5-cyclopropyl-4-ethyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 24505374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).