2-[[5-(furan-2-carbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile

C22H13N5O2S — CID 71539698

IUPAC2-[[5-(furan-2-carbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)c3ccco3)c2n1
InChIInChI=1S/C22H13N5O2S/c23-12-14-6-1-2-7-15(14)13-30-22-24-20-19(25-26-22)16-8-3-4-9-17(16)27(20)21(28)18-10-5-11-29-18/h1-11H,13H2
InChIKeyDGNXZYVSYSEDGV-UHFFFAOYSA-N
MW411.45 g/mol
LogP4.42
Rot. Bonds4

About 2-[[5-(furan-2-carbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile

2-[[5-(furan-2-carbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile (PubChem CID 71539698) has the molecular formula C22H13N5O2S and a molecular weight of 411.45 g/mol. Its IUPAC name is 2-[[5-(furan-2-carbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[[5-(furan-2-carbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
PubChem CID71539698
Molecular FormulaC22H13N5O2S
Molecular Weight411.45 g/mol
Exact Mass411.08
IUPAC Name2-[[5-(furan-2-carbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)c3ccco3)c2n1
InChIInChI=1S/C22H13N5O2S/c23-12-14-6-1-2-7-15(14)13-30-22-24-20-19(25-26-22)16-8-3-4-9-17(16)27(20)21(28)18-10-5-11-29-18/h1-11H,13H2
InChIKeyDGNXZYVSYSEDGV-UHFFFAOYSA-N
XLogP4.42
TPSA97.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[5-(furan-2-carbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile with MolForge

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Related Compounds

2-[[5-[4-(Trifluoromethoxy)benzoyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
CID 71539696
N-(2-furylmethyl)-2-({2-[2-(2-methyl-1H-benzimidazol-1-yl)ethyl][1,2,4]triazolo[1,5-c]quinazolin-5-yl}thio)acetamide
CID 3238262
N-(furan-2-ylmethyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 5290284
2-(4,8-Dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)-1-[4-(furan-2-carbonyl)-piperazin-1-yl]-ethanone
CID 1153439
1-[4-(Furan-2-carbonyl)-piperazin-1-yl]-2-(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)-ethanone
CID 1374121
primordazine B
CID 2857199
2-[(5-benzyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-furylmethyl)acetamide
CID 2893992
N-(furan-2-ylmethyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 2894025
1-[4-(Furan-2-carbonyl)-piperazin-1-yl]-2-(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)-ethanone
CID 655217
1-[3,6-Dimethyl-1-(2-methylphenyl)-1H-pyrazolo[3,4-D]pyrimidin-4-YL]-4-(furan-2-carbonyl)piperazine
CID 42679073
2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 43813388
2-[(8-fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 43813410

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(furan-2-carbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[[5-(furan-2-carbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile (CID 71539698) is 2-[[5-(furan-2-carbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[[5-(furan-2-carbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[[5-(furan-2-carbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile is N#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)c3ccco3)c2n1.
What is the InChIKey of 2-[[5-(furan-2-carbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile?
The InChIKey is DGNXZYVSYSEDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13N5O2S/c23-12-14-6-1-2-7-15(14)13-30-22-24-20-19(25-26-22)16-8-3-4-9-17(16)27(20)21(28)18-10-5-11-29-18/h1-11H,13H2.
What are the key properties of 2-[[5-(furan-2-carbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile?
2-[[5-(furan-2-carbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile has a molecular weight of 411.45 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(furan-2-carbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 71539698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).