8-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine

C22H16ClF3N8S — CID 66584155

IUPAC8-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine
SMILESCn1ccnc1Sc1ccc(Nc2nccn3nc(Nc4cccc(C(F)(F)F)c4)nc23)cc1Cl
InChIInChI=1S/C22H16ClF3N8S/c1-33-9-7-28-21(33)35-17-6-5-15(12-16(17)23)29-18-19-31-20(32-34(19)10-8-27-18)30-14-4-2-3-13(11-14)22(24,25)26/h2-12H,1H3,(H,27,29)(H,30,32)
InChIKeyZQGJWEJIRDPTRH-UHFFFAOYSA-N
MW516.94 g/mol
LogP6.17
Rot. Bonds6

About 8-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine

8-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine (PubChem CID 66584155) has the molecular formula C22H16ClF3N8S and a molecular weight of 516.94 g/mol. Its IUPAC name is 8-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine.

Molecular Properties

Compound Name8-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine
PubChem CID66584155
Molecular FormulaC22H16ClF3N8S
Molecular Weight516.94 g/mol
Exact Mass516.09
IUPAC Name8-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine
SMILESCn1ccnc1Sc1ccc(Nc2nccn3nc(Nc4cccc(C(F)(F)F)c4)nc23)cc1Cl
InChIInChI=1S/C22H16ClF3N8S/c1-33-9-7-28-21(33)35-17-6-5-15(12-16(17)23)29-18-19-31-20(32-34(19)10-8-27-18)30-14-4-2-3-13(11-14)22(24,25)26/h2-12H,1H3,(H,27,29)(H,30,32)
InChIKeyZQGJWEJIRDPTRH-UHFFFAOYSA-N
XLogP6.17
TPSA84.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.94
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 8-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine?
The IUPAC name of 8-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine (CID 66584155) is 8-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine.
What is the SMILES notation for 8-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine?
The canonical SMILES for 8-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine is Cn1ccnc1Sc1ccc(Nc2nccn3nc(Nc4cccc(C(F)(F)F)c4)nc23)cc1Cl.
What is the InChIKey of 8-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine?
The InChIKey is ZQGJWEJIRDPTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N8S/c1-33-9-7-28-21(33)35-17-6-5-15(12-16(17)23)29-18-19-31-20(32-34(19)10-8-27-18)30-14-4-2-3-13(11-14)22(24,25)26/h2-12H,1H3,(H,27,29)(H,30,32).
What are the key properties of 8-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine?
8-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine has a molecular weight of 516.94 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine is sourced from PubChem (CID 66584155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).