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

C21H15N5OS — CID 71539856

IUPAC2-[[5-(cyclopropanecarbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)C3CC3)c2n1
InChIInChI=1S/C21H15N5OS/c22-11-14-5-1-2-6-15(14)12-28-21-23-19-18(24-25-21)16-7-3-4-8-17(16)26(19)20(27)13-9-10-13/h1-8,13H,9-10,12H2
InChIKeyMAXCCXRICCMDDN-UHFFFAOYSA-N
MW385.45 g/mol
LogP4.19
Rot. Bonds4

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

2-[[5-(cyclopropanecarbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile (PubChem CID 71539856) has the molecular formula C21H15N5OS and a molecular weight of 385.45 g/mol. Its IUPAC name is 2-[[5-(cyclopropanecarbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[[5-(cyclopropanecarbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
PubChem CID71539856
Molecular FormulaC21H15N5OS
Molecular Weight385.45 g/mol
Exact Mass385.10
IUPAC Name2-[[5-(cyclopropanecarbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)C3CC3)c2n1
InChIInChI=1S/C21H15N5OS/c22-11-14-5-1-2-6-15(14)12-28-21-23-19-18(24-25-21)16-7-3-4-8-17(16)26(19)20(27)13-9-10-13/h1-8,13H,9-10,12H2
InChIKeyMAXCCXRICCMDDN-UHFFFAOYSA-N
XLogP4.19
TPSA84.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(cyclopropanecarbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[[5-(cyclopropanecarbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile (CID 71539856) is 2-[[5-(cyclopropanecarbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[[5-(cyclopropanecarbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[[5-(cyclopropanecarbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile is N#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)C3CC3)c2n1.
What is the InChIKey of 2-[[5-(cyclopropanecarbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile?
The InChIKey is MAXCCXRICCMDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5OS/c22-11-14-5-1-2-6-15(14)12-28-21-23-19-18(24-25-21)16-7-3-4-8-17(16)26(19)20(27)13-9-10-13/h1-8,13H,9-10,12H2.
What are the key properties of 2-[[5-(cyclopropanecarbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile?
2-[[5-(cyclopropanecarbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile has a molecular weight of 385.45 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(cyclopropanecarbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 71539856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).