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

C23H21ClN8O2S — CID 66584182

IUPAC8-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-N-(3,5-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine
SMILESCOc1cc(Nc2nc3c(Nc4ccc(Sc5nccn5C)c(Cl)c4)nccn3n2)cc(OC)c1
InChIInChI=1S/C23H21ClN8O2S/c1-31-8-6-26-23(31)35-19-5-4-14(12-18(19)24)27-20-21-29-22(30-32(21)9-7-25-20)28-15-10-16(33-2)13-17(11-15)34-3/h4-13H,1-3H3,(H,25,27)(H,28,30)
InChIKeyLGKKSKVIIMEICM-UHFFFAOYSA-N
MW509.00 g/mol
LogP5.17
Rot. Bonds8

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

8-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-N-(3,5-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine (PubChem CID 66584182) has the molecular formula C23H21ClN8O2S and a molecular weight of 509.00 g/mol. Its IUPAC name is 8-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-N-(3,5-dimethoxyphenyl)-[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-(3,5-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine
PubChem CID66584182
Molecular FormulaC23H21ClN8O2S
Molecular Weight509.00 g/mol
Exact Mass508.12
IUPAC Name8-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-N-(3,5-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine
SMILESCOc1cc(Nc2nc3c(Nc4ccc(Sc5nccn5C)c(Cl)c4)nccn3n2)cc(OC)c1
InChIInChI=1S/C23H21ClN8O2S/c1-31-8-6-26-23(31)35-19-5-4-14(12-18(19)24)27-20-21-29-22(30-32(21)9-7-25-20)28-15-10-16(33-2)13-17(11-15)34-3/h4-13H,1-3H3,(H,25,27)(H,28,30)
InChIKeyLGKKSKVIIMEICM-UHFFFAOYSA-N
XLogP5.17
TPSA103.42 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500509.00
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 8-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-N-(3,5-dimethoxyphenyl)-[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-(3,5-dimethoxyphenyl)-[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-(3,5-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine (CID 66584182) is 8-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-N-(3,5-dimethoxyphenyl)-[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-(3,5-dimethoxyphenyl)-[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-(3,5-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine is COc1cc(Nc2nc3c(Nc4ccc(Sc5nccn5C)c(Cl)c4)nccn3n2)cc(OC)c1.
What is the InChIKey of 8-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-N-(3,5-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine?
The InChIKey is LGKKSKVIIMEICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN8O2S/c1-31-8-6-26-23(31)35-19-5-4-14(12-18(19)24)27-20-21-29-22(30-32(21)9-7-25-20)28-15-10-16(33-2)13-17(11-15)34-3/h4-13H,1-3H3,(H,25,27)(H,28,30).
What are the key properties of 8-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-N-(3,5-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine?
8-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-N-(3,5-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine has a molecular weight of 509.00 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-N-(3,5-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine is sourced from PubChem (CID 66584182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).