3-N-[3-chloro-4-[4-(4,7-diazaspiro[2.5]octan-4-ylsulfonyl)phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine;hydrochloride

C21H22Cl2F3N7O2S — CID 118625300

About 3-N-[3-chloro-4-[4-(4,7-diazaspiro[2.5]octan-4-ylsulfonyl)phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine;hydrochloride

3-N-[3-chloro-4-[4-(4,7-diazaspiro[2.5]octan-4-ylsulfonyl)phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine;hydrochloride (PubChem CID 118625300) has the molecular formula C21H22Cl2F3N7O2S and a molecular weight of 564.42 g/mol. Its IUPAC name is 3-N-[3-chloro-4-[4-(4,7-diazaspiro[2.5]octan-4-ylsulfonyl)phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine;hydrochloride.

Molecular Properties

• Compound Name: 3-N-[3-chloro-4-[4-(4,7-diazaspiro[2.5]octan-4-ylsulfonyl)phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine;hydrochloride
• PubChem CID: 118625300
• Molecular Formula: C21H22Cl2F3N7O2S
• Molecular Weight: 564.42 g/mol
• Exact Mass: 563.09
• IUPAC Name: 3-N-[3-chloro-4-[4-(4,7-diazaspiro[2.5]octan-4-ylsulfonyl)phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine;hydrochloride
• SMILES: Cl.Nc1nc(Nc2cc(Cl)c(-c3ccc(S(=O)(=O)N4CCNCC45CC5)cc3)c(C(F)(F)F)c2)n[nH]1
• InChI: InChI=1S/C21H21ClF3N7O2S.ClH/c22-16-10-13(28-19-29-18(26)30-31-19)9-15(21(23,24)25)17(16)12-1-3-14(4-2-12)35(33,34)32-8-7-27-11-20(32)5-6-20;/h1-4,9-10,27H,5-8,11H2,(H4,26,28,29,30,31);1H
• InChIKey: ACYBXISUFGCNKS-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 129.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.42
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-N-[3-chloro-4-[4-(4,7-diazaspiro[2.5]octan-4-ylsulfonyl)phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine;hydrochloride?

The IUPAC name of 3-N-[3-chloro-4-[4-(4,7-diazaspiro[2.5]octan-4-ylsulfonyl)phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine;hydrochloride (CID 118625300) is 3-N-[3-chloro-4-[4-(4,7-diazaspiro[2.5]octan-4-ylsulfonyl)phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine;hydrochloride.

What is the SMILES notation for 3-N-[3-chloro-4-[4-(4,7-diazaspiro[2.5]octan-4-ylsulfonyl)phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine;hydrochloride?

The canonical SMILES for 3-N-[3-chloro-4-[4-(4,7-diazaspiro[2.5]octan-4-ylsulfonyl)phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine;hydrochloride is Cl.Nc1nc(Nc2cc(Cl)c(-c3ccc(S(=O)(=O)N4CCNCC45CC5)cc3)c(C(F)(F)F)c2)n[nH]1.

What is the InChIKey of 3-N-[3-chloro-4-[4-(4,7-diazaspiro[2.5]octan-4-ylsulfonyl)phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine;hydrochloride?

The InChIKey is ACYBXISUFGCNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N7O2S.ClH/c22-16-10-13(28-19-29-18(26)30-31-19)9-15(21(23,24)25)17(16)12-1-3-14(4-2-12)35(33,34)32-8-7-27-11-20(32)5-6-20;/h1-4,9-10,27H,5-8,11H2,(H4,26,28,29,30,31);1H.

What are the key properties of 3-N-[3-chloro-4-[4-(4,7-diazaspiro[2.5]octan-4-ylsulfonyl)phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine;hydrochloride?

3-N-[3-chloro-4-[4-(4,7-diazaspiro[2.5]octan-4-ylsulfonyl)phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine;hydrochloride has a molecular weight of 564.42 g/mol, XLogP of 4.02, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[3-chloro-4-[4-(4,7-diazaspiro[2.5]octan-4-ylsulfonyl)phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine;hydrochloride is sourced from PubChem (CID 118625300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).