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

C21H12N6O2S — CID 71539748

IUPAC2-[[5-(1,2-oxazole-5-carbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)c3ccno3)c2n1
InChIInChI=1S/C21H12N6O2S/c22-11-13-5-1-2-6-14(13)12-30-21-24-19-18(25-26-21)15-7-3-4-8-16(15)27(19)20(28)17-9-10-23-29-17/h1-10H,12H2
InChIKeyDRIBOKZNLIGADO-UHFFFAOYSA-N
MW412.43 g/mol
LogP3.82
Rot. Bonds4

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

2-[[5-(1,2-oxazole-5-carbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile (PubChem CID 71539748) has the molecular formula C21H12N6O2S and a molecular weight of 412.43 g/mol. Its IUPAC name is 2-[[5-(1,2-oxazole-5-carbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[[5-(1,2-oxazole-5-carbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
PubChem CID71539748
Molecular FormulaC21H12N6O2S
Molecular Weight412.43 g/mol
Exact Mass412.07
IUPAC Name2-[[5-(1,2-oxazole-5-carbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)c3ccno3)c2n1
InChIInChI=1S/C21H12N6O2S/c22-11-13-5-1-2-6-14(13)12-30-21-24-19-18(25-26-21)15-7-3-4-8-16(15)27(19)20(28)17-9-10-23-29-17/h1-10H,12H2
InChIKeyDRIBOKZNLIGADO-UHFFFAOYSA-N
XLogP3.82
TPSA110.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 618401
N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 2889736
2-[(5-allyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)thio]-N-(5-methyl-3-isoxazolyl)acetamide
CID 2889918
N-(5-Methyl-isoxazol-3-yl)-2-(9-propyl-9H-1,3,4,9-tetraaza-fluoren-2-ylsulfanyl)-butyramide
CID 2913979
N-(5-methylisoxazol-3-yl)-2-[(5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)thio]acetamide
CID 5349352
N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
CID 6418358
N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
CID 6415107
2-[(5-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 6415121
[3-[(2-Isocyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-(1,2-oxazol-5-yl)methanone
CID 123361172
(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
CID 6401823
(2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
CID 6401824
(2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 7027852

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,2-oxazole-5-carbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[[5-(1,2-oxazole-5-carbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile (CID 71539748) is 2-[[5-(1,2-oxazole-5-carbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[[5-(1,2-oxazole-5-carbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[[5-(1,2-oxazole-5-carbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile is N#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)c3ccno3)c2n1.
What is the InChIKey of 2-[[5-(1,2-oxazole-5-carbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile?
The InChIKey is DRIBOKZNLIGADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N6O2S/c22-11-13-5-1-2-6-14(13)12-30-21-24-19-18(25-26-21)15-7-3-4-8-16(15)27(19)20(28)17-9-10-23-29-17/h1-10H,12H2.
What are the key properties of 2-[[5-(1,2-oxazole-5-carbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile?
2-[[5-(1,2-oxazole-5-carbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile has a molecular weight of 412.43 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,2-oxazole-5-carbonyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 71539748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).