(3R)-3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

C12H13N5OS — CID 39336777

IUPAC(3R)-3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESNc1nc(S[C@@H]2CCc3ccccc3NC2=O)n[nH]1
InChIInChI=1S/C12H13N5OS/c13-11-15-12(17-16-11)19-9-6-5-7-3-1-2-4-8(7)14-10(9)18/h1-4,9H,5-6H2,(H,14,18)(H3,13,15,16,17)/t9-/m1/s1
InChIKeyXKFKQRZFMMDCBH-SECBINFHSA-N
MW275.34 g/mol
LogP1.43
Rot. Bonds2

About (3R)-3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

(3R)-3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 39336777) has the molecular formula C12H13N5OS and a molecular weight of 275.34 g/mol. Its IUPAC name is (3R)-3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name(3R)-3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID39336777
Molecular FormulaC12H13N5OS
Molecular Weight275.34 g/mol
Exact Mass275.08
IUPAC Name(3R)-3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESNc1nc(S[C@@H]2CCc3ccccc3NC2=O)n[nH]1
InChIInChI=1S/C12H13N5OS/c13-11-15-12(17-16-11)19-9-6-5-7-3-1-2-4-8(7)14-10(9)18/h1-4,9H,5-6H2,(H,14,18)(H3,13,15,16,17)/t9-/m1/s1
InChIKeyXKFKQRZFMMDCBH-SECBINFHSA-N
XLogP1.43
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R)-3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(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-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 135902324
3-(1H-benzimidazol-2-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 42652894
(3R)-3-naphthalen-2-ylsulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 39348875
(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
3-(2-amino-5-methylphenyl)sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313700
3-(4-amino-2-bromophenyl)sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313711
3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 134066913
2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]benzoic acid
CID 29133106
(3R)-3-(7H-purin-8-ylsulfanyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 100702462
(3R)-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 29127081

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of (3R)-3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 39336777) is (3R)-3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for (3R)-3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for (3R)-3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is Nc1nc(S[C@@H]2CCc3ccccc3NC2=O)n[nH]1.
What is the InChIKey of (3R)-3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is XKFKQRZFMMDCBH-SECBINFHSA-N. The full InChI is InChI=1S/C12H13N5OS/c13-11-15-12(17-16-11)19-9-6-5-7-3-1-2-4-8(7)14-10(9)18/h1-4,9H,5-6H2,(H,14,18)(H3,13,15,16,17)/t9-/m1/s1.
What are the key properties of (3R)-3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
(3R)-3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 275.34 g/mol, XLogP of 1.43, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 39336777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).