2-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 66585072

IUPAC2-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(N(c2cccc(C(F)(F)F)c2)c2nc3c(N)nccn3n2)cc1Cl
InChIInChI=1S/C22H16ClF3N8S/c1-32-9-7-29-21(32)35-17-6-5-15(12-16(17)23)34(14-4-2-3-13(11-14)22(24,25)26)20-30-19-18(27)28-8-10-33(19)31-20/h2-12H,1H3,(H2,27,28)
InChIKeyNXQDBUJIUDDENS-UHFFFAOYSA-N
MW516.94 g/mol
LogP5.73
Rot. Bonds5

About 2-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

2-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 66585072) has the molecular formula C22H16ClF3N8S and a molecular weight of 516.94 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]pyrazine-2,8-diamine.

Molecular Properties

Compound Name2-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 CID66585072
Molecular FormulaC22H16ClF3N8S
Molecular Weight516.94 g/mol
Exact Mass516.09
IUPAC Name2-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(N(c2cccc(C(F)(F)F)c2)c2nc3c(N)nccn3n2)cc1Cl
InChIInChI=1S/C22H16ClF3N8S/c1-32-9-7-29-21(32)35-17-6-5-15(12-16(17)23)34(14-4-2-3-13(11-14)22(24,25)26)20-30-19-18(27)28-8-10-33(19)31-20/h2-12H,1H3,(H2,27,28)
InChIKeyNXQDBUJIUDDENS-UHFFFAOYSA-N
XLogP5.73
TPSA90.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.94
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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]pyrazine-2,8-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]pyrazine-2,8-diamine (CID 66585072) is 2-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 2-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 2-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(N(c2cccc(C(F)(F)F)c2)c2nc3c(N)nccn3n2)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]pyrazine-2,8-diamine?
The InChIKey is NXQDBUJIUDDENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N8S/c1-32-9-7-29-21(32)35-17-6-5-15(12-16(17)23)34(14-4-2-3-13(11-14)22(24,25)26)20-30-19-18(27)28-8-10-33(19)31-20/h2-12H,1H3,(H2,27,28).
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]pyrazine-2,8-diamine?
2-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 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 9 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]pyrazine-2,8-diamine is sourced from PubChem (CID 66585072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).