4-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione

C13H13ClN4O2S — CID 9218374

IUPAC4-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1/N=C\c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C13H13ClN4O2S/c1-8-16-17-13(21)18(8)15-7-9-5-10(14)12-11(6-9)19-3-2-4-20-12/h5-7H,2-4H2,1H3,(H,17,21)/b15-7-
InChIKeyBBOMXVDBSHOOGI-CHHVJCJISA-N
MW324.79 g/mol
LogP2.95
Rot. Bonds2

About 4-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione

4-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 9218374) has the molecular formula C13H13ClN4O2S and a molecular weight of 324.79 g/mol. Its IUPAC name is 4-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
PubChem CID9218374
Molecular FormulaC13H13ClN4O2S
Molecular Weight324.79 g/mol
Exact Mass324.04
IUPAC Name4-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1/N=C\c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C13H13ClN4O2S/c1-8-16-17-13(21)18(8)15-7-9-5-10(14)12-11(6-9)19-3-2-4-20-12/h5-7H,2-4H2,1H3,(H,17,21)/b15-7-
InChIKeyBBOMXVDBSHOOGI-CHHVJCJISA-N
XLogP2.95
TPSA64.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione
CID 9155397
(Z)-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methylpiperazin-4-ium-1-yl)methanimine
CID 9211174
4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 883335
3-methyl-4-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9257185
4-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 9358808
N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-methylaniline
CID 9211300
1-tert-butyl-3-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]thiourea
CID 9235646
3-methyl-4-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9257193
3-(3-fluorophenyl)-4-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9239919
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]guanidine
CID 73146438
4-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 10498243
4-[(Z)-(5-bromofuran-2-yl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 5412794

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione (CID 9218374) is 4-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione is Cc1n[nH]c(=S)n1/N=C\c1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of 4-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is BBOMXVDBSHOOGI-CHHVJCJISA-N. The full InChI is InChI=1S/C13H13ClN4O2S/c1-8-16-17-13(21)18(8)15-7-9-5-10(14)12-11(6-9)19-3-2-4-20-12/h5-7H,2-4H2,1H3,(H,17,21)/b15-7-.
What are the key properties of 4-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
4-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 324.79 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9218374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).