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

C21H16ClN7S — CID 56847689

IUPACN-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-8-phenyl-[1,2,4]triazolo[1,5-a]pyrazin-2-amine
SMILESCn1ccnc1Sc1ccc(Nc2nc3c(-c4ccccc4)nccn3n2)cc1Cl
InChIInChI=1S/C21H16ClN7S/c1-28-11-9-24-21(28)30-17-8-7-15(13-16(17)22)25-20-26-19-18(14-5-3-2-4-6-14)23-10-12-29(19)27-20/h2-13H,1H3,(H,25,27)
InChIKeyRCLVWOWCRKEJBP-UHFFFAOYSA-N
MW433.93 g/mol
LogP5.07
Rot. Bonds5

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

N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-8-phenyl-[1,2,4]triazolo[1,5-a]pyrazin-2-amine (PubChem CID 56847689) has the molecular formula C21H16ClN7S and a molecular weight of 433.93 g/mol. Its IUPAC name is N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-8-phenyl-[1,2,4]triazolo[1,5-a]pyrazin-2-amine.

Molecular Properties

Compound NameN-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-8-phenyl-[1,2,4]triazolo[1,5-a]pyrazin-2-amine
PubChem CID56847689
Molecular FormulaC21H16ClN7S
Molecular Weight433.93 g/mol
Exact Mass433.09
IUPAC NameN-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-8-phenyl-[1,2,4]triazolo[1,5-a]pyrazin-2-amine
SMILESCn1ccnc1Sc1ccc(Nc2nc3c(-c4ccccc4)nccn3n2)cc1Cl
InChIInChI=1S/C21H16ClN7S/c1-28-11-9-24-21(28)30-17-8-7-15(13-16(17)22)25-20-26-19-18(14-5-3-2-4-6-14)23-10-12-29(19)27-20/h2-13H,1H3,(H,25,27)
InChIKeyRCLVWOWCRKEJBP-UHFFFAOYSA-N
XLogP5.07
TPSA72.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.93
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-8-phenyl-[1,2,4]triazolo[1,5-a]pyrazin-2-amine?
The IUPAC name of N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-8-phenyl-[1,2,4]triazolo[1,5-a]pyrazin-2-amine (CID 56847689) is N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-8-phenyl-[1,2,4]triazolo[1,5-a]pyrazin-2-amine.
What is the SMILES notation for N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-8-phenyl-[1,2,4]triazolo[1,5-a]pyrazin-2-amine?
The canonical SMILES for N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-8-phenyl-[1,2,4]triazolo[1,5-a]pyrazin-2-amine is Cn1ccnc1Sc1ccc(Nc2nc3c(-c4ccccc4)nccn3n2)cc1Cl.
What is the InChIKey of N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-8-phenyl-[1,2,4]triazolo[1,5-a]pyrazin-2-amine?
The InChIKey is RCLVWOWCRKEJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN7S/c1-28-11-9-24-21(28)30-17-8-7-15(13-16(17)22)25-20-26-19-18(14-5-3-2-4-6-14)23-10-12-29(19)27-20/h2-13H,1H3,(H,25,27).
What are the key properties of N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-8-phenyl-[1,2,4]triazolo[1,5-a]pyrazin-2-amine?
N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-8-phenyl-[1,2,4]triazolo[1,5-a]pyrazin-2-amine has a molecular weight of 433.93 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-8-phenyl-[1,2,4]triazolo[1,5-a]pyrazin-2-amine is sourced from PubChem (CID 56847689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).