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

C22H19ClN8S — CID 56846838

IUPAC2-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-8-N-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine
SMILESCc1cccc(Nc2nccn3nc(Nc4ccc(Sc5nccn5C)c(Cl)c4)nc23)c1
InChIInChI=1S/C22H19ClN8S/c1-14-4-3-5-15(12-14)26-19-20-28-21(29-31(20)11-9-24-19)27-16-6-7-18(17(23)13-16)32-22-25-8-10-30(22)2/h3-13H,1-2H3,(H,24,26)(H,27,29)
InChIKeyIEYBULTYXXLZRZ-UHFFFAOYSA-N
MW462.97 g/mol
LogP5.46
Rot. Bonds6

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

2-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-8-N-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine (PubChem CID 56846838) has the molecular formula C22H19ClN8S and a molecular weight of 462.97 g/mol. Its IUPAC name is 2-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-8-N-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine.

Molecular Properties

Compound Name2-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-8-N-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine
PubChem CID56846838
Molecular FormulaC22H19ClN8S
Molecular Weight462.97 g/mol
Exact Mass462.11
IUPAC Name2-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-8-N-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine
SMILESCc1cccc(Nc2nccn3nc(Nc4ccc(Sc5nccn5C)c(Cl)c4)nc23)c1
InChIInChI=1S/C22H19ClN8S/c1-14-4-3-5-15(12-14)26-19-20-28-21(29-31(20)11-9-24-19)27-16-6-7-18(17(23)13-16)32-22-25-8-10-30(22)2/h3-13H,1-2H3,(H,24,26)(H,27,29)
InChIKeyIEYBULTYXXLZRZ-UHFFFAOYSA-N
XLogP5.46
TPSA84.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.97
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-8-N-(3-methylphenyl)-[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 2-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-8-N-(3-methylphenyl)-[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]-8-N-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine (CID 56846838) is 2-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-8-N-(3-methylphenyl)-[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]-8-N-(3-methylphenyl)-[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]-8-N-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine is Cc1cccc(Nc2nccn3nc(Nc4ccc(Sc5nccn5C)c(Cl)c4)nc23)c1.
What is the InChIKey of 2-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-8-N-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine?
The InChIKey is IEYBULTYXXLZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN8S/c1-14-4-3-5-15(12-14)26-19-20-28-21(29-31(20)11-9-24-19)27-16-6-7-18(17(23)13-16)32-22-25-8-10-30(22)2/h3-13H,1-2H3,(H,24,26)(H,27,29).
What are the key properties of 2-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-8-N-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine?
2-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-8-N-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine has a molecular weight of 462.97 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 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]-8-N-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine is sourced from PubChem (CID 56846838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).