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

C23H22ClN9S — CID 86694344

IUPACN-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-[2-(3,5-dimethylphenyl)hydrazinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-amine
SMILESCc1cc(C)cc(NNc2nc3c(Nc4ccc(Sc5nccn5C)c(Cl)c4)nccn3n2)c1
InChIInChI=1S/C23H22ClN9S/c1-14-10-15(2)12-17(11-14)29-30-22-28-21-20(25-7-9-33(21)31-22)27-16-4-5-19(18(24)13-16)34-23-26-6-8-32(23)3/h4-13,29H,1-3H3,(H,25,27)(H,30,31)
InChIKeyIPNPANQPSGVDGU-UHFFFAOYSA-N
MW492.01 g/mol
LogP5.46
Rot. Bonds7

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

N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-[2-(3,5-dimethylphenyl)hydrazinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-amine (PubChem CID 86694344) has the molecular formula C23H22ClN9S and a molecular weight of 492.01 g/mol. Its IUPAC name is N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-[2-(3,5-dimethylphenyl)hydrazinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-amine.

Molecular Properties

Compound NameN-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-[2-(3,5-dimethylphenyl)hydrazinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-amine
PubChem CID86694344
Molecular FormulaC23H22ClN9S
Molecular Weight492.01 g/mol
Exact Mass491.14
IUPAC NameN-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-[2-(3,5-dimethylphenyl)hydrazinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-amine
SMILESCc1cc(C)cc(NNc2nc3c(Nc4ccc(Sc5nccn5C)c(Cl)c4)nccn3n2)c1
InChIInChI=1S/C23H22ClN9S/c1-14-10-15(2)12-17(11-14)29-30-22-28-21-20(25-7-9-33(21)31-22)27-16-4-5-19(18(24)13-16)34-23-26-6-8-32(23)3/h4-13,29H,1-3H3,(H,25,27)(H,30,31)
InChIKeyIPNPANQPSGVDGU-UHFFFAOYSA-N
XLogP5.46
TPSA96.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.01
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-[2-(3,5-dimethylphenyl)hydrazinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-amine?
The IUPAC name of N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-[2-(3,5-dimethylphenyl)hydrazinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-amine (CID 86694344) is N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-[2-(3,5-dimethylphenyl)hydrazinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-amine.
What is the SMILES notation for N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-[2-(3,5-dimethylphenyl)hydrazinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-amine?
The canonical SMILES for N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-[2-(3,5-dimethylphenyl)hydrazinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-amine is Cc1cc(C)cc(NNc2nc3c(Nc4ccc(Sc5nccn5C)c(Cl)c4)nccn3n2)c1.
What is the InChIKey of N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-[2-(3,5-dimethylphenyl)hydrazinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-amine?
The InChIKey is IPNPANQPSGVDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN9S/c1-14-10-15(2)12-17(11-14)29-30-22-28-21-20(25-7-9-33(21)31-22)27-16-4-5-19(18(24)13-16)34-23-26-6-8-32(23)3/h4-13,29H,1-3H3,(H,25,27)(H,30,31).
What are the key properties of N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-[2-(3,5-dimethylphenyl)hydrazinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-amine?
N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-[2-(3,5-dimethylphenyl)hydrazinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-amine has a molecular weight of 492.01 g/mol, XLogP of 5.46, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-[2-(3,5-dimethylphenyl)hydrazinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-amine is sourced from PubChem (CID 86694344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).