1-N-(2-methylpropyl)-1-N-pentan-3-yl-4-[2-(2H-tetrazol-5-yl)phenyl]-2-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzene-1,2-diamine

C25H29F3N8S — CID 145280018

About 1-N-(2-methylpropyl)-1-N-pentan-3-yl-4-[2-(2H-tetrazol-5-yl)phenyl]-2-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzene-1,2-diamine

1-N-(2-methylpropyl)-1-N-pentan-3-yl-4-[2-(2H-tetrazol-5-yl)phenyl]-2-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzene-1,2-diamine (PubChem CID 145280018) has the molecular formula C25H29F3N8S and a molecular weight of 530.62 g/mol. Its IUPAC name is 1-N-(2-methylpropyl)-1-N-pentan-3-yl-4-[2-(2H-tetrazol-5-yl)phenyl]-2-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzene-1,2-diamine.

Molecular Properties

• Compound Name: 1-N-(2-methylpropyl)-1-N-pentan-3-yl-4-[2-(2H-tetrazol-5-yl)phenyl]-2-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzene-1,2-diamine
• PubChem CID: 145280018
• Molecular Formula: C25H29F3N8S
• Molecular Weight: 530.62 g/mol
• Exact Mass: 530.22
• IUPAC Name: 1-N-(2-methylpropyl)-1-N-pentan-3-yl-4-[2-(2H-tetrazol-5-yl)phenyl]-2-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzene-1,2-diamine
• SMILES: CCC(CC)N(CC(C)C)c1ccc(-c2ccccc2-c2nn[nH]n2)cc1Nc1nc(C(F)(F)F)ns1
• InChI: InChI=1S/C25H29F3N8S/c1-5-17(6-2)36(14-15(3)4)21-12-11-16(18-9-7-8-10-19(18)22-31-34-35-32-22)13-20(21)29-24-30-23(33-37-24)25(26,27)28/h7-13,15,17H,5-6,14H2,1-4H3,(H,29,30,33)(H,31,32,34,35)
• InChIKey: GUNOISKNCCUAMQ-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 95.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.62
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-methylpropyl)-1-N-pentan-3-yl-4-[2-(2H-tetrazol-5-yl)phenyl]-2-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzene-1,2-diamine?

The IUPAC name of 1-N-(2-methylpropyl)-1-N-pentan-3-yl-4-[2-(2H-tetrazol-5-yl)phenyl]-2-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzene-1,2-diamine (CID 145280018) is 1-N-(2-methylpropyl)-1-N-pentan-3-yl-4-[2-(2H-tetrazol-5-yl)phenyl]-2-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzene-1,2-diamine.

What is the SMILES notation for 1-N-(2-methylpropyl)-1-N-pentan-3-yl-4-[2-(2H-tetrazol-5-yl)phenyl]-2-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzene-1,2-diamine?

The canonical SMILES for 1-N-(2-methylpropyl)-1-N-pentan-3-yl-4-[2-(2H-tetrazol-5-yl)phenyl]-2-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzene-1,2-diamine is CCC(CC)N(CC(C)C)c1ccc(-c2ccccc2-c2nn[nH]n2)cc1Nc1nc(C(F)(F)F)ns1.

What is the InChIKey of 1-N-(2-methylpropyl)-1-N-pentan-3-yl-4-[2-(2H-tetrazol-5-yl)phenyl]-2-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzene-1,2-diamine?

The InChIKey is GUNOISKNCCUAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N8S/c1-5-17(6-2)36(14-15(3)4)21-12-11-16(18-9-7-8-10-19(18)22-31-34-35-32-22)13-20(21)29-24-30-23(33-37-24)25(26,27)28/h7-13,15,17H,5-6,14H2,1-4H3,(H,29,30,33)(H,31,32,34,35).

What are the key properties of 1-N-(2-methylpropyl)-1-N-pentan-3-yl-4-[2-(2H-tetrazol-5-yl)phenyl]-2-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzene-1,2-diamine?

1-N-(2-methylpropyl)-1-N-pentan-3-yl-4-[2-(2H-tetrazol-5-yl)phenyl]-2-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzene-1,2-diamine has a molecular weight of 530.62 g/mol, XLogP of 6.80, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-(2-methylpropyl)-1-N-pentan-3-yl-4-[2-(2H-tetrazol-5-yl)phenyl]-2-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzene-1,2-diamine is sourced from PubChem (CID 145280018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).