N-propyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine

C14H20N6S — CID 80869084

IUPACN-propyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine
SMILESCCCNc1cncc(Sc2nnc3n2CCCCC3)n1
InChIInChI=1S/C14H20N6S/c1-2-7-16-11-9-15-10-13(17-11)21-14-19-18-12-6-4-3-5-8-20(12)14/h9-10H,2-8H2,1H3,(H,16,17)
InChIKeyPEVQDEGPTZDDJQ-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.77
Rot. Bonds5

About N-propyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine

N-propyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine (PubChem CID 80869084) has the molecular formula C14H20N6S and a molecular weight of 304.42 g/mol. Its IUPAC name is N-propyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine.

Molecular Properties

Compound NameN-propyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine
PubChem CID80869084
Molecular FormulaC14H20N6S
Molecular Weight304.42 g/mol
Exact Mass304.15
IUPAC NameN-propyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine
SMILESCCCNc1cncc(Sc2nnc3n2CCCCC3)n1
InChIInChI=1S/C14H20N6S/c1-2-7-16-11-9-15-10-13(17-11)21-14-19-18-12-6-4-3-5-8-20(12)14/h9-10H,2-8H2,1H3,(H,16,17)
InChIKeyPEVQDEGPTZDDJQ-UHFFFAOYSA-N
XLogP2.77
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-propyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine?
The IUPAC name of N-propyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine (CID 80869084) is N-propyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine.
What is the SMILES notation for N-propyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine?
The canonical SMILES for N-propyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine is CCCNc1cncc(Sc2nnc3n2CCCCC3)n1.
What is the InChIKey of N-propyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine?
The InChIKey is PEVQDEGPTZDDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6S/c1-2-7-16-11-9-15-10-13(17-11)21-14-19-18-12-6-4-3-5-8-20(12)14/h9-10H,2-8H2,1H3,(H,16,17).
What are the key properties of N-propyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine?
N-propyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine has a molecular weight of 304.42 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazin-2-amine is sourced from PubChem (CID 80869084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).