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

C19H15N5S — CID 40647161

IUPAC2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile
SMILESCCn1c2ccccc2c2nnc(SCc3ccccc3C#N)nc21
InChIInChI=1S/C19H15N5S/c1-2-24-16-10-6-5-9-15(16)17-18(24)21-19(23-22-17)25-12-14-8-4-3-7-13(14)11-20/h3-10H,2,12H2,1H3
InChIKeyVSWQNKNDSMOIIO-UHFFFAOYSA-N
MW345.43 g/mol
LogP4.16
Rot. Bonds4

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

2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile (PubChem CID 40647161) has the molecular formula C19H15N5S and a molecular weight of 345.43 g/mol. Its IUPAC name is 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile
PubChem CID40647161
Molecular FormulaC19H15N5S
Molecular Weight345.43 g/mol
Exact Mass345.10
IUPAC Name2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile
SMILESCCn1c2ccccc2c2nnc(SCc3ccccc3C#N)nc21
InChIInChI=1S/C19H15N5S/c1-2-24-16-10-6-5-9-15(16)17-18(24)21-19(23-22-17)25-12-14-8-4-3-7-13(14)11-20/h3-10H,2,12H2,1H3
InChIKeyVSWQNKNDSMOIIO-UHFFFAOYSA-N
XLogP4.16
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-benzylsulfanyl-5-ethyl-[1,2,4]triazino[5,6-b]indole
CID 5308853
2-[[5-(cyclohexanecarbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
CID 71539693
(2R)-N-(2-cyanophenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide
CID 7712390
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-ethyl-[1,2,4]triazino[5,6-b]indole
CID 7262779
2-[[5-[(1R,2R)-2-phenylcyclopropanecarbonyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
CID 89473194
2-[[5-[(2R)-2-phenylcyclopropanecarbonyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
CID 89473201
N-(2-ethylphenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 7262813
N-(2-cyanophenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 5289750
5-ethyl-3-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indole
CID 7712320
2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]isoindole-1,3-dione
CID 2876179
2-[[5-[4-fluoro-2-(trifluoromethyl)benzoyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
CID 118720158
5-ethyl-3-[(8-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indole
CID 7712321

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile (CID 40647161) is 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile is CCn1c2ccccc2c2nnc(SCc3ccccc3C#N)nc21.
What is the InChIKey of 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile?
The InChIKey is VSWQNKNDSMOIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5S/c1-2-24-16-10-6-5-9-15(16)17-18(24)21-19(23-22-17)25-12-14-8-4-3-7-13(14)11-20/h3-10H,2,12H2,1H3.
What are the key properties of 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile?
2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile has a molecular weight of 345.43 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 40647161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).