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

C23H21ClN8S — CID 66584072

IUPAC2-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-8-N-(3,5-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine
SMILESCc1cc(C)cc(Nc2nccn3nc(Nc4ccc(Sc5nccn5C)c(Cl)c4)nc23)c1
InChIInChI=1S/C23H21ClN8S/c1-14-10-15(2)12-17(11-14)27-20-21-29-22(30-32(21)9-7-25-20)28-16-4-5-19(18(24)13-16)33-23-26-6-8-31(23)3/h4-13H,1-3H3,(H,25,27)(H,28,30)
InChIKeyBOORRKXVBWTKFX-UHFFFAOYSA-N
MW477.00 g/mol
LogP5.77
Rot. Bonds6

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

2-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-8-N-(3,5-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine (PubChem CID 66584072) has the molecular formula C23H21ClN8S and a molecular weight of 477.00 g/mol. Its IUPAC name is 2-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-8-N-(3,5-dimethylphenyl)-[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-(3,5-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine
PubChem CID66584072
Molecular FormulaC23H21ClN8S
Molecular Weight477.00 g/mol
Exact Mass476.13
IUPAC Name2-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-8-N-(3,5-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine
SMILESCc1cc(C)cc(Nc2nccn3nc(Nc4ccc(Sc5nccn5C)c(Cl)c4)nc23)c1
InChIInChI=1S/C23H21ClN8S/c1-14-10-15(2)12-17(11-14)27-20-21-29-22(30-32(21)9-7-25-20)28-16-4-5-19(18(24)13-16)33-23-26-6-8-31(23)3/h4-13H,1-3H3,(H,25,27)(H,28,30)
InChIKeyBOORRKXVBWTKFX-UHFFFAOYSA-N
XLogP5.77
TPSA84.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.00
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-8-N-(3,5-dimethylphenyl)-[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-(3,5-dimethylphenyl)-[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-(3,5-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine (CID 66584072) is 2-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-8-N-(3,5-dimethylphenyl)-[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-(3,5-dimethylphenyl)-[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-(3,5-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine is Cc1cc(C)cc(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-(3,5-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine?
The InChIKey is BOORRKXVBWTKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN8S/c1-14-10-15(2)12-17(11-14)27-20-21-29-22(30-32(21)9-7-25-20)28-16-4-5-19(18(24)13-16)33-23-26-6-8-31(23)3/h4-13H,1-3H3,(H,25,27)(H,28,30).
What are the key properties of 2-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-8-N-(3,5-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine?
2-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-8-N-(3,5-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine has a molecular weight of 477.00 g/mol, XLogP of 5.77, 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-(3,5-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine is sourced from PubChem (CID 66584072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).