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

C15H15ClN4O3S — CID 9155397

IUPAC4-[(Z)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc([C@@H]2CCCO2)n1/N=C\c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C15H15ClN4O3S/c16-10-6-9(7-12-13(10)23-5-4-22-12)8-17-20-14(18-19-15(20)24)11-2-1-3-21-11/h6-8,11H,1-5H2,(H,19,24)/b17-8-/t11-/m0/s1
InChIKeyOAIOCXWZXZSBJA-FQKVVYMKSA-N
MW366.83 g/mol
LogP3.10
Rot. Bonds3

About 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

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 (PubChem CID 9155397) has the molecular formula C15H15ClN4O3S and a molecular weight of 366.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(Z)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione
PubChem CID9155397
Molecular FormulaC15H15ClN4O3S
Molecular Weight366.83 g/mol
Exact Mass366.06
IUPAC Name4-[(Z)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc([C@@H]2CCCO2)n1/N=C\c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C15H15ClN4O3S/c16-10-6-9(7-12-13(10)23-5-4-22-12)8-17-20-14(18-19-15(20)24)11-2-1-3-21-11/h6-8,11H,1-5H2,(H,19,24)/b17-8-/t11-/m0/s1
InChIKeyOAIOCXWZXZSBJA-FQKVVYMKSA-N
XLogP3.10
TPSA73.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.83
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-[(2R)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione
CID 135731227
4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione
CID 136874007
4-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione
CID 110520624
4-[(Z)-furan-2-ylmethylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione
CID 110520789
4-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione
CID 9397084
4-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione
CID 136874005
4-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 9357896
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione
CID 42648283
(Z)-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanimine
CID 9194557
(Z)-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methylpiperazin-4-ium-1-yl)methanimine
CID 9211174
3-cyclopropyl-4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135575991

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is S=c1[nH]nc([C@@H]2CCCO2)n1/N=C\c1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of 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?
The InChIKey is OAIOCXWZXZSBJA-FQKVVYMKSA-N. The full InChI is InChI=1S/C15H15ClN4O3S/c16-10-6-9(7-12-13(10)23-5-4-22-12)8-17-20-14(18-19-15(20)24)11-2-1-3-21-11/h6-8,11H,1-5H2,(H,19,24)/b17-8-/t11-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 366.83 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 9155397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).