2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetonitrile

C12H8N6S — CID 6624030

IUPAC2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetonitrile
SMILESN#CCSc1ccc2nnc(-c3ccncc3)n2n1
InChIInChI=1S/C12H8N6S/c13-5-8-19-11-2-1-10-15-16-12(18(10)17-11)9-3-6-14-7-4-9/h1-4,6-7H,8H2
InChIKeyRKWOBTCSSGRWAP-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.80
Rot. Bonds3

About 2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetonitrile

2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetonitrile (PubChem CID 6624030) has the molecular formula C12H8N6S and a molecular weight of 268.31 g/mol. Its IUPAC name is 2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetonitrile
PubChem CID6624030
Molecular FormulaC12H8N6S
Molecular Weight268.31 g/mol
Exact Mass268.05
IUPAC Name2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetonitrile
SMILESN#CCSc1ccc2nnc(-c3ccncc3)n2n1
InChIInChI=1S/C12H8N6S/c13-5-8-19-11-2-1-10-15-16-12(18(10)17-11)9-3-6-14-7-4-9/h1-4,6-7H,8H2
InChIKeyRKWOBTCSSGRWAP-UHFFFAOYSA-N
XLogP1.80
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetonitrile?
The IUPAC name of 2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetonitrile (CID 6624030) is 2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetonitrile.
What is the SMILES notation for 2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetonitrile?
The canonical SMILES for 2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetonitrile is N#CCSc1ccc2nnc(-c3ccncc3)n2n1.
What is the InChIKey of 2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetonitrile?
The InChIKey is RKWOBTCSSGRWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N6S/c13-5-8-19-11-2-1-10-15-16-12(18(10)17-11)9-3-6-14-7-4-9/h1-4,6-7H,8H2.
What are the key properties of 2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetonitrile?
2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetonitrile has a molecular weight of 268.31 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetonitrile is sourced from PubChem (CID 6624030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).