7-butylsulfanyl-11-propan-2-yl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile

C17H22N4OS — CID 154700765

IUPAC7-butylsulfanyl-11-propan-2-yl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile
SMILESCCCCSc1c(C#N)c2c(c3nncn13)COC(C(C)C)C2
InChIInChI=1S/C17H22N4OS/c1-4-5-6-23-17-13(8-18)12-7-15(11(2)3)22-9-14(12)16-20-19-10-21(16)17/h10-11,15H,4-7,9H2,1-3H3
InChIKeyPHNJPHWIQOZCIU-UHFFFAOYSA-N
MW330.46 g/mol
LogP3.59
Rot. Bonds5

About 7-butylsulfanyl-11-propan-2-yl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile

7-butylsulfanyl-11-propan-2-yl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile (PubChem CID 154700765) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is 7-butylsulfanyl-11-propan-2-yl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile.

Molecular Properties

Compound Name7-butylsulfanyl-11-propan-2-yl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile
PubChem CID154700765
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name7-butylsulfanyl-11-propan-2-yl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile
SMILESCCCCSc1c(C#N)c2c(c3nncn13)COC(C(C)C)C2
InChIInChI=1S/C17H22N4OS/c1-4-5-6-23-17-13(8-18)12-7-15(11(2)3)22-9-14(12)16-20-19-10-21(16)17/h10-11,15H,4-7,9H2,1-3H3
InChIKeyPHNJPHWIQOZCIU-UHFFFAOYSA-N
XLogP3.59
TPSA63.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

8,8-Dimethyl-5-(methylsulfanyl)-7,10-dihydro-8h-pyrano[3,4-c][1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 154700681
8-Isopropyl-5-(methylsulfanyl)-7,10-dihydro-8h-pyrano[3,4-c][1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 154700692
5-(Ethylsulfanyl)-8,8-dimethyl-7,10-dihydro-8h-pyrano[3,4-c][1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 154700693
8-Isopropyl-5-(ethylsulfanyl)-7,10-dihydro-8h-pyrano[3,4-c][1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 154700706
8,8-Dimethyl-5-(prop-2-yn-1-ylsulfanyl)-7,10-dihydro-8h-pyrano[3,4-c][1,2,4]triazolo[4,3-a]-pyridine-6-carbonitrile
CID 154700707
5-(Allylsulfanyl)-8,8-dimethyl-7,10-dihydro-8h-pyrano[3,4-c][1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 154700708
3,5-Bis(methylsulfanyl)-8,8-dimethyl-7,10-dihydro-8h-pyrano[3,4-c][1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 154700714
5-(Allylsulfanyl)-8-isopropyl-7,10-dihydro-8h-pyrano[3,4-c][1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 154700735
5-(Butylsulfanyl)-8,8-dimethyl-7,10-dihydro-8h-pyrano[3,4-c][1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 154700736
5-(Benzylsulfanyl)-8,8-dimethyl-7,10-dihydro-8h-pyrano[3,4-c][1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 154700796
5-(Benzylsulfanyl)-8-isopropyl-7,10-dihydro-8h-pyrano[3,4-c][1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 154700814
8,8-Dimethyl-5-[(3-phenylpropyl)sulfanyl]-7,10-dihydro-8h-pyrano[3,4-c][1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 154700833

Frequently Asked Questions

What is the IUPAC name of 7-butylsulfanyl-11-propan-2-yl-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-butylsulfanyl-11-propan-2-yl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile (CID 154700765) is 7-butylsulfanyl-11-propan-2-yl-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-butylsulfanyl-11-propan-2-yl-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-butylsulfanyl-11-propan-2-yl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile is CCCCSc1c(C#N)c2c(c3nncn13)COC(C(C)C)C2.
What is the InChIKey of 7-butylsulfanyl-11-propan-2-yl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile?
The InChIKey is PHNJPHWIQOZCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-4-5-6-23-17-13(8-18)12-7-15(11(2)3)22-9-14(12)16-20-19-10-21(16)17/h10-11,15H,4-7,9H2,1-3H3.
What are the key properties of 7-butylsulfanyl-11-propan-2-yl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile?
7-butylsulfanyl-11-propan-2-yl-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 330.46 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butylsulfanyl-11-propan-2-yl-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 154700765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).