3-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one

C17H14ClN5OS — CID 42651827

IUPAC3-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CCC1Sc1nnnn1-c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClN5OS/c18-12-6-8-13(9-7-12)23-17(20-21-22-23)25-15-10-5-11-3-1-2-4-14(11)19-16(15)24/h1-4,6-9,15H,5,10H2,(H,19,24)
InChIKeyWGAZXXPNUNNGNS-UHFFFAOYSA-N
MW371.85 g/mol
LogP3.36
Rot. Bonds3

About 3-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one

3-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 42651827) has the molecular formula C17H14ClN5OS and a molecular weight of 371.85 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID42651827
Molecular FormulaC17H14ClN5OS
Molecular Weight371.85 g/mol
Exact Mass371.06
IUPAC Name3-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CCC1Sc1nnnn1-c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClN5OS/c18-12-6-8-13(9-7-12)23-17(20-21-22-23)25-15-10-5-11-3-1-2-4-14(11)19-16(15)24/h1-4,6-9,15H,5,10H2,(H,19,24)
InChIKeyWGAZXXPNUNNGNS-UHFFFAOYSA-N
XLogP3.36
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.85
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one with MolForge

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Related Compounds

(3R)-3-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 29137109
(2S)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylcyclopentan-1-one
CID 2678514
(3R)-3-[1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]tetrazol-5-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 99994956
(3S)-3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 29140891
4-[5-[[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]sulfanyl]tetrazol-1-yl]benzoic acid
CID 51601928
2-(1-phenyltetrazol-5-yl)sulfanylcyclopentan-1-one
CID 4825695
(3S)-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 29135686
(3R)-3-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 29134592
(3S)-3-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 124623256
(3S)-3-[[5-(4-bromophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 29134678
(3R)-3-[(1-propan-2-yltetrazol-5-yl)methylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 99832129
(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

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 3-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 42651827) is 3-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 3-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 3-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one is O=C1Nc2ccccc2CCC1Sc1nnnn1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is WGAZXXPNUNNGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5OS/c18-12-6-8-13(9-7-12)23-17(20-21-22-23)25-15-10-5-11-3-1-2-4-14(11)19-16(15)24/h1-4,6-9,15H,5,10H2,(H,19,24).
What are the key properties of 3-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
3-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 371.85 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 42651827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).