3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one

C19H15N5OS — CID 134066913

IUPAC3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CCC1Sc1nnc2c(n1)[nH]c1ccccc12
InChIInChI=1S/C19H15N5OS/c25-18-15(10-9-11-5-1-3-7-13(11)21-18)26-19-22-17-16(23-24-19)12-6-2-4-8-14(12)20-17/h1-8,15H,9-10H2,(H,21,25)(H,20,22,24)
InChIKeyQHIPPBASRNNLKC-UHFFFAOYSA-N
MW361.43 g/mol
LogP3.55
Rot. Bonds2

About 3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one

3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 134066913) has the molecular formula C19H15N5OS and a molecular weight of 361.43 g/mol. Its IUPAC name is 3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID134066913
Molecular FormulaC19H15N5OS
Molecular Weight361.43 g/mol
Exact Mass361.10
IUPAC Name3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CCC1Sc1nnc2c(n1)[nH]c1ccccc12
InChIInChI=1S/C19H15N5OS/c25-18-15(10-9-11-5-1-3-7-13(11)21-18)26-19-22-17-16(23-24-19)12-6-2-4-8-14(12)20-17/h1-8,15H,9-10H2,(H,21,25)(H,20,22,24)
InChIKeyQHIPPBASRNNLKC-UHFFFAOYSA-N
XLogP3.55
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-(1H-benzimidazol-2-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 42652894
(3S)-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 136781967
(3R)-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 136781968
(3S)-3-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 124623256
(3R)-3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 39336777
(3R)-3-(7H-purin-8-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 100702462
(3R)-3-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 135902324
(3R)-3-naphthalen-2-ylsulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 39348875
(3R)-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 29127081
2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]benzoic acid
CID 29133106
(3R)-3-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 124619863
(3S)-3-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 29132731

Frequently Asked Questions

What is the IUPAC name of 3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 134066913) is 3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is O=C1Nc2ccccc2CCC1Sc1nnc2c(n1)[nH]c1ccccc12.
What is the InChIKey of 3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is QHIPPBASRNNLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5OS/c25-18-15(10-9-11-5-1-3-7-13(11)21-18)26-19-22-17-16(23-24-19)12-6-2-4-8-14(12)20-17/h1-8,15H,9-10H2,(H,21,25)(H,20,22,24).
What are the key properties of 3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 361.43 g/mol, XLogP of 3.55, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 134066913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).