N-(3-chlorophenyl)-3-(thieno[3,2-c]pyridin-2-ylmethyl)triazolo[4,5-b]pyrazin-5-amine

C18H12ClN7S — CID 54761025

IUPACN-(3-chlorophenyl)-3-(thieno[3,2-c]pyridin-2-ylmethyl)triazolo[4,5-b]pyrazin-5-amine
SMILESClc1cccc(Nc2cnc3nnn(Cc4cc5cnccc5s4)c3n2)c1
InChIInChI=1S/C18H12ClN7S/c19-12-2-1-3-13(7-12)22-16-9-21-17-18(23-16)26(25-24-17)10-14-6-11-8-20-5-4-15(11)27-14/h1-9H,10H2,(H,22,23)
InChIKeyKMMOFHVGFNZTKE-UHFFFAOYSA-N
MW393.86 g/mol
LogP4.28
Rot. Bonds4

About N-(3-chlorophenyl)-3-(thieno[3,2-c]pyridin-2-ylmethyl)triazolo[4,5-b]pyrazin-5-amine

N-(3-chlorophenyl)-3-(thieno[3,2-c]pyridin-2-ylmethyl)triazolo[4,5-b]pyrazin-5-amine (PubChem CID 54761025) has the molecular formula C18H12ClN7S and a molecular weight of 393.86 g/mol. Its IUPAC name is N-(3-chlorophenyl)-3-(thieno[3,2-c]pyridin-2-ylmethyl)triazolo[4,5-b]pyrazin-5-amine.

Molecular Properties

Compound NameN-(3-chlorophenyl)-3-(thieno[3,2-c]pyridin-2-ylmethyl)triazolo[4,5-b]pyrazin-5-amine
PubChem CID54761025
Molecular FormulaC18H12ClN7S
Molecular Weight393.86 g/mol
Exact Mass393.06
IUPAC NameN-(3-chlorophenyl)-3-(thieno[3,2-c]pyridin-2-ylmethyl)triazolo[4,5-b]pyrazin-5-amine
SMILESClc1cccc(Nc2cnc3nnn(Cc4cc5cnccc5s4)c3n2)c1
InChIInChI=1S/C18H12ClN7S/c19-12-2-1-3-13(7-12)22-16-9-21-17-18(23-16)26(25-24-17)10-14-6-11-8-20-5-4-15(11)27-14/h1-9H,10H2,(H,22,23)
InChIKeyKMMOFHVGFNZTKE-UHFFFAOYSA-N
XLogP4.28
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.86
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-3-(thieno[3,2-c]pyridin-2-ylmethyl)triazolo[4,5-b]pyrazin-5-amine?
The IUPAC name of N-(3-chlorophenyl)-3-(thieno[3,2-c]pyridin-2-ylmethyl)triazolo[4,5-b]pyrazin-5-amine (CID 54761025) is N-(3-chlorophenyl)-3-(thieno[3,2-c]pyridin-2-ylmethyl)triazolo[4,5-b]pyrazin-5-amine.
What is the SMILES notation for N-(3-chlorophenyl)-3-(thieno[3,2-c]pyridin-2-ylmethyl)triazolo[4,5-b]pyrazin-5-amine?
The canonical SMILES for N-(3-chlorophenyl)-3-(thieno[3,2-c]pyridin-2-ylmethyl)triazolo[4,5-b]pyrazin-5-amine is Clc1cccc(Nc2cnc3nnn(Cc4cc5cnccc5s4)c3n2)c1.
What is the InChIKey of N-(3-chlorophenyl)-3-(thieno[3,2-c]pyridin-2-ylmethyl)triazolo[4,5-b]pyrazin-5-amine?
The InChIKey is KMMOFHVGFNZTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN7S/c19-12-2-1-3-13(7-12)22-16-9-21-17-18(23-16)26(25-24-17)10-14-6-11-8-20-5-4-15(11)27-14/h1-9H,10H2,(H,22,23).
What are the key properties of N-(3-chlorophenyl)-3-(thieno[3,2-c]pyridin-2-ylmethyl)triazolo[4,5-b]pyrazin-5-amine?
N-(3-chlorophenyl)-3-(thieno[3,2-c]pyridin-2-ylmethyl)triazolo[4,5-b]pyrazin-5-amine has a molecular weight of 393.86 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-3-(thieno[3,2-c]pyridin-2-ylmethyl)triazolo[4,5-b]pyrazin-5-amine is sourced from PubChem (CID 54761025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).