3-methylsulfanyl-5-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,2,4-triazine-6-carbonitrile

C15H15N5S — CID 18506776

IUPAC3-methylsulfanyl-5-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,2,4-triazine-6-carbonitrile
SMILESCSc1nnc(C#N)c(N2CCc3ccccc3CC2)n1
InChIInChI=1S/C15H15N5S/c1-21-15-17-14(13(10-16)18-19-15)20-8-6-11-4-2-3-5-12(11)7-9-20/h2-5H,6-9H2,1H3
InChIKeyBNSKPLOZPSNNOA-UHFFFAOYSA-N
MW297.39 g/mol
LogP2.07
Rot. Bonds2

About 3-methylsulfanyl-5-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,2,4-triazine-6-carbonitrile

3-methylsulfanyl-5-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,2,4-triazine-6-carbonitrile (PubChem CID 18506776) has the molecular formula C15H15N5S and a molecular weight of 297.39 g/mol. Its IUPAC name is 3-methylsulfanyl-5-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name3-methylsulfanyl-5-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,2,4-triazine-6-carbonitrile
PubChem CID18506776
Molecular FormulaC15H15N5S
Molecular Weight297.39 g/mol
Exact Mass297.10
IUPAC Name3-methylsulfanyl-5-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,2,4-triazine-6-carbonitrile
SMILESCSc1nnc(C#N)c(N2CCc3ccccc3CC2)n1
InChIInChI=1S/C15H15N5S/c1-21-15-17-14(13(10-16)18-19-15)20-8-6-11-4-2-3-5-12(11)7-9-20/h2-5H,6-9H2,1H3
InChIKeyBNSKPLOZPSNNOA-UHFFFAOYSA-N
XLogP2.07
TPSA65.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-methylsulfanyl-4-(2-morpholin-4-ylethoxy)-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile
CID 22003971
2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carbonitrile
CID 17221175
4-ethoxy-2-methyl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile
CID 22003964
6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyridine-3-carbonitrile
CID 102545053
2-amino-4-ethoxy-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile
CID 22004005
3-(2,5-dichloropyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine
CID 79631998
1,2-bis(2-hydroxyethyl)-6-oxo-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile
CID 15888144
5-methylsulfanyl-7-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,3-dihydroimidazo[1,2-c]pyrimidine-8-carbonitrile;hydrochloride
CID 22003934
5-oxo-7-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,3-dihydro-1H-imidazo[1,2-a]pyrimidine-6-carbonitrile
CID 135819110
5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-yl-1,3-oxazole-4-carbonitrile
CID 46300252
4-(2-hydroxyethylamino)-2-methylsulfanyl-6-(4-phenylpiperidin-1-yl)pyrimidine-5-carbonitrile
CID 18753235
5-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyridin-3-amine
CID 66279774

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-5-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 3-methylsulfanyl-5-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,2,4-triazine-6-carbonitrile (CID 18506776) is 3-methylsulfanyl-5-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 3-methylsulfanyl-5-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 3-methylsulfanyl-5-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,2,4-triazine-6-carbonitrile is CSc1nnc(C#N)c(N2CCc3ccccc3CC2)n1.
What is the InChIKey of 3-methylsulfanyl-5-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,2,4-triazine-6-carbonitrile?
The InChIKey is BNSKPLOZPSNNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5S/c1-21-15-17-14(13(10-16)18-19-15)20-8-6-11-4-2-3-5-12(11)7-9-20/h2-5H,6-9H2,1H3.
What are the key properties of 3-methylsulfanyl-5-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,2,4-triazine-6-carbonitrile?
3-methylsulfanyl-5-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,2,4-triazine-6-carbonitrile has a molecular weight of 297.39 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-5-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 18506776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).