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

C23H17ClF3N7S — CID 159779769

IUPAC8-[[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-2-amine
SMILESCn1ccnc1Sc1ccc(Cc2nccn3nc(Nc4cccc(C(F)(F)F)c4)nc23)cc1Cl
InChIInChI=1S/C23H17ClF3N7S/c1-33-9-7-29-22(33)35-19-6-5-14(11-17(19)24)12-18-20-31-21(32-34(20)10-8-28-18)30-16-4-2-3-15(13-16)23(25,26)27/h2-11,13H,12H2,1H3,(H,30,32)
InChIKeyNHEYZRSXMLICFP-UHFFFAOYSA-N
MW515.95 g/mol
LogP6.02
Rot. Bonds6

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

8-[[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-2-amine (PubChem CID 159779769) has the molecular formula C23H17ClF3N7S and a molecular weight of 515.95 g/mol. Its IUPAC name is 8-[[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-2-amine.

Molecular Properties

Compound Name8-[[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-2-amine
PubChem CID159779769
Molecular FormulaC23H17ClF3N7S
Molecular Weight515.95 g/mol
Exact Mass515.09
IUPAC Name8-[[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-2-amine
SMILESCn1ccnc1Sc1ccc(Cc2nccn3nc(Nc4cccc(C(F)(F)F)c4)nc23)cc1Cl
InChIInChI=1S/C23H17ClF3N7S/c1-33-9-7-29-22(33)35-19-6-5-14(11-17(19)24)12-18-20-31-21(32-34(20)10-8-28-18)30-16-4-2-3-15(13-16)23(25,26)27/h2-11,13H,12H2,1H3,(H,30,32)
InChIKeyNHEYZRSXMLICFP-UHFFFAOYSA-N
XLogP6.02
TPSA72.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.95
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-2-amine?
The IUPAC name of 8-[[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-2-amine (CID 159779769) is 8-[[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-2-amine.
What is the SMILES notation for 8-[[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-2-amine?
The canonical SMILES for 8-[[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-2-amine is Cn1ccnc1Sc1ccc(Cc2nccn3nc(Nc4cccc(C(F)(F)F)c4)nc23)cc1Cl.
What is the InChIKey of 8-[[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-2-amine?
The InChIKey is NHEYZRSXMLICFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N7S/c1-33-9-7-29-22(33)35-19-6-5-14(11-17(19)24)12-18-20-31-21(32-34(20)10-8-28-18)30-16-4-2-3-15(13-16)23(25,26)27/h2-11,13H,12H2,1H3,(H,30,32).
What are the key properties of 8-[[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-2-amine?
8-[[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-2-amine has a molecular weight of 515.95 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-2-amine is sourced from PubChem (CID 159779769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).