2-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-2,4-diamine

C22H17ClF3N8S+ — CID 66585071

About 2-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-2,4-diamine

2-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-2,4-diamine (PubChem CID 66585071) has the molecular formula C22H17ClF3N8S+ and a molecular weight of 517.95 g/mol. Its IUPAC name is 2-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-2,4-diamine
• PubChem CID: 66585071
• Molecular Formula: C22H17ClF3N8S+
• Molecular Weight: 517.95 g/mol
• Exact Mass: 517.09
• IUPAC Name: 2-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-2,4-diamine
• SMILES: Cn1ccnc1Sc1ccc(N(C2=N[N+]3(N)C=CN=CC3=N2)c2cccc(C(F)(F)F)c2)cc1Cl
• InChI: InChI=1S/C22H17ClF3N8S/c1-32-9-7-29-21(32)35-18-6-5-16(12-17(18)23)33(15-4-2-3-14(11-15)22(24,25)26)20-30-19-13-28-8-10-34(19,27)31-20/h2-13H,27H2,1H3/q+1
• InChIKey: NQUILFLKQOKGNO-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 84.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.95
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-2,4-diamine?

The IUPAC name of 2-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-2,4-diamine (CID 66585071) is 2-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-2,4-diamine.

What is the SMILES notation for 2-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-2,4-diamine?

The canonical SMILES for 2-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-2,4-diamine is Cn1ccnc1Sc1ccc(N(C2=N[N+]3(N)C=CN=CC3=N2)c2cccc(C(F)(F)F)c2)cc1Cl.

What is the InChIKey of 2-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-2,4-diamine?

The InChIKey is NQUILFLKQOKGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N8S/c1-32-9-7-29-21(32)35-18-6-5-16(12-17(18)23)33(15-4-2-3-14(11-15)22(24,25)26)20-30-19-13-28-8-10-34(19,27)31-20/h2-13H,27H2,1H3/q+1.

What are the key properties of 2-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-2,4-diamine?

2-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-2,4-diamine has a molecular weight of 517.95 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-2,4-diamine is sourced from PubChem (CID 66585071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).