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

C27H19N5OS — CID 89473194

IUPAC2-[[5-[(1R,2R)-2-phenylcyclopropanecarbonyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)[C@@H]3C[C@H]3c3ccccc3)c2n1
InChIInChI=1S/C27H19N5OS/c28-15-18-10-4-5-11-19(18)16-34-27-29-25-24(30-31-27)20-12-6-7-13-23(20)32(25)26(33)22-14-21(22)17-8-2-1-3-9-17/h1-13,21-22H,14,16H2/t21-,22+/m0/s1
InChIKeyCDCNQYJBQAZSFO-FCHUYYIVSA-N
MW461.55 g/mol
LogP5.59
Rot. Bonds5

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

2-[[5-[(1R,2R)-2-phenylcyclopropanecarbonyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile (PubChem CID 89473194) has the molecular formula C27H19N5OS and a molecular weight of 461.55 g/mol. Its IUPAC name is 2-[[5-[(1R,2R)-2-phenylcyclopropanecarbonyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[[5-[(1R,2R)-2-phenylcyclopropanecarbonyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
PubChem CID89473194
Molecular FormulaC27H19N5OS
Molecular Weight461.55 g/mol
Exact Mass461.13
IUPAC Name2-[[5-[(1R,2R)-2-phenylcyclopropanecarbonyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)[C@@H]3C[C@H]3c3ccccc3)c2n1
InChIInChI=1S/C27H19N5OS/c28-15-18-10-4-5-11-19(18)16-34-27-29-25-24(30-31-27)20-12-6-7-13-23(20)32(25)26(33)22-14-21(22)17-8-2-1-3-9-17/h1-13,21-22H,14,16H2/t21-,22+/m0/s1
InChIKeyCDCNQYJBQAZSFO-FCHUYYIVSA-N
XLogP5.59
TPSA84.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.55
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(1R,2R)-2-phenylcyclopropanecarbonyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[[5-[(1R,2R)-2-phenylcyclopropanecarbonyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile (CID 89473194) is 2-[[5-[(1R,2R)-2-phenylcyclopropanecarbonyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[[5-[(1R,2R)-2-phenylcyclopropanecarbonyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[[5-[(1R,2R)-2-phenylcyclopropanecarbonyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile is N#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)[C@@H]3C[C@H]3c3ccccc3)c2n1.
What is the InChIKey of 2-[[5-[(1R,2R)-2-phenylcyclopropanecarbonyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile?
The InChIKey is CDCNQYJBQAZSFO-FCHUYYIVSA-N. The full InChI is InChI=1S/C27H19N5OS/c28-15-18-10-4-5-11-19(18)16-34-27-29-25-24(30-31-27)20-12-6-7-13-23(20)32(25)26(33)22-14-21(22)17-8-2-1-3-9-17/h1-13,21-22H,14,16H2/t21-,22+/m0/s1.
What are the key properties of 2-[[5-[(1R,2R)-2-phenylcyclopropanecarbonyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile?
2-[[5-[(1R,2R)-2-phenylcyclopropanecarbonyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile has a molecular weight of 461.55 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(1R,2R)-2-phenylcyclopropanecarbonyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 89473194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).