7-anilino-11,11-dimethyl-5-methylsulfanyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile

C19H19N5OS — CID 4974463

IUPAC7-anilino-11,11-dimethyl-5-methylsulfanyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile
SMILESCSc1nnc2c3c(c(C#N)c(Nc4ccccc4)n12)CC(C)(C)OC3
InChIInChI=1S/C19H19N5OS/c1-19(2)9-13-14(10-20)16(21-12-7-5-4-6-8-12)24-17(15(13)11-25-19)22-23-18(24)26-3/h4-8,21H,9,11H2,1-3H3
InChIKeyYPNSSFIFPFWVTI-UHFFFAOYSA-N
MW365.46 g/mol
LogP3.92
Rot. Bonds3

About 7-anilino-11,11-dimethyl-5-methylsulfanyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile

7-anilino-11,11-dimethyl-5-methylsulfanyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile (PubChem CID 4974463) has the molecular formula C19H19N5OS and a molecular weight of 365.46 g/mol. Its IUPAC name is 7-anilino-11,11-dimethyl-5-methylsulfanyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile.

Molecular Properties

Compound Name7-anilino-11,11-dimethyl-5-methylsulfanyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile
PubChem CID4974463
Molecular FormulaC19H19N5OS
Molecular Weight365.46 g/mol
Exact Mass365.13
IUPAC Name7-anilino-11,11-dimethyl-5-methylsulfanyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile
SMILESCSc1nnc2c3c(c(C#N)c(Nc4ccccc4)n12)CC(C)(C)OC3
InChIInChI=1S/C19H19N5OS/c1-19(2)9-13-14(10-20)16(21-12-7-5-4-6-8-12)24-17(15(13)11-25-19)22-23-18(24)26-3/h4-8,21H,9,11H2,1-3H3
InChIKeyYPNSSFIFPFWVTI-UHFFFAOYSA-N
XLogP3.92
TPSA75.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-anilino-11,11-dimethyl-5-methylsulfanyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile?
The IUPAC name of 7-anilino-11,11-dimethyl-5-methylsulfanyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile (CID 4974463) is 7-anilino-11,11-dimethyl-5-methylsulfanyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile.
What is the SMILES notation for 7-anilino-11,11-dimethyl-5-methylsulfanyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile?
The canonical SMILES for 7-anilino-11,11-dimethyl-5-methylsulfanyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile is CSc1nnc2c3c(c(C#N)c(Nc4ccccc4)n12)CC(C)(C)OC3.
What is the InChIKey of 7-anilino-11,11-dimethyl-5-methylsulfanyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile?
The InChIKey is YPNSSFIFPFWVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5OS/c1-19(2)9-13-14(10-20)16(21-12-7-5-4-6-8-12)24-17(15(13)11-25-19)22-23-18(24)26-3/h4-8,21H,9,11H2,1-3H3.
What are the key properties of 7-anilino-11,11-dimethyl-5-methylsulfanyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile?
7-anilino-11,11-dimethyl-5-methylsulfanyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile has a molecular weight of 365.46 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-anilino-11,11-dimethyl-5-methylsulfanyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile is sourced from PubChem (CID 4974463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).