4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)pyridin-2-amine

C13H17N5S — CID 62467129

IUPAC4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)pyridin-2-amine
SMILESNc1cc(CSc2nnc3n2CCCCC3)ccn1
InChIInChI=1S/C13H17N5S/c14-11-8-10(5-6-15-11)9-19-13-17-16-12-4-2-1-3-7-18(12)13/h5-6,8H,1-4,7,9H2,(H2,14,15)
InChIKeyBZMLTARXWZGEDK-UHFFFAOYSA-N
MW275.38 g/mol
LogP2.27
Rot. Bonds3

About 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)pyridin-2-amine

4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)pyridin-2-amine (PubChem CID 62467129) has the molecular formula C13H17N5S and a molecular weight of 275.38 g/mol. Its IUPAC name is 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)pyridin-2-amine.

Molecular Properties

Compound Name4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)pyridin-2-amine
PubChem CID62467129
Molecular FormulaC13H17N5S
Molecular Weight275.38 g/mol
Exact Mass275.12
IUPAC Name4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)pyridin-2-amine
SMILESNc1cc(CSc2nnc3n2CCCCC3)ccn1
InChIInChI=1S/C13H17N5S/c14-11-8-10(5-6-15-11)9-19-13-17-16-12-4-2-1-3-7-18(12)13/h5-6,8H,1-4,7,9H2,(H2,14,15)
InChIKeyBZMLTARXWZGEDK-UHFFFAOYSA-N
XLogP2.27
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)pyridin-2-amine?
The IUPAC name of 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)pyridin-2-amine (CID 62467129) is 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)pyridin-2-amine.
What is the SMILES notation for 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)pyridin-2-amine?
The canonical SMILES for 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)pyridin-2-amine is Nc1cc(CSc2nnc3n2CCCCC3)ccn1.
What is the InChIKey of 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)pyridin-2-amine?
The InChIKey is BZMLTARXWZGEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5S/c14-11-8-10(5-6-15-11)9-19-13-17-16-12-4-2-1-3-7-18(12)13/h5-6,8H,1-4,7,9H2,(H2,14,15).
What are the key properties of 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)pyridin-2-amine?
4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)pyridin-2-amine has a molecular weight of 275.38 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)pyridin-2-amine is sourced from PubChem (CID 62467129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).