3-butyl-4-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

C15H19ClN4OS — CID 110519882

IUPAC3-butyl-4-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCCCc1n[nH]c(=S)n1/N=C\c1ccc(OCC)c(Cl)c1
InChIInChI=1S/C15H19ClN4OS/c1-3-5-6-14-18-19-15(22)20(14)17-10-11-7-8-13(21-4-2)12(16)9-11/h7-10H,3-6H2,1-2H3,(H,19,22)/b17-10-
InChIKeyDYAZJLOYAADJPK-YVLHZVERSA-N
MW338.86 g/mol
LogP4.22
Rot. Bonds7

About 3-butyl-4-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-butyl-4-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 110519882) has the molecular formula C15H19ClN4OS and a molecular weight of 338.86 g/mol. Its IUPAC name is 3-butyl-4-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-butyl-4-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID110519882
Molecular FormulaC15H19ClN4OS
Molecular Weight338.86 g/mol
Exact Mass338.10
IUPAC Name3-butyl-4-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCCCc1n[nH]c(=S)n1/N=C\c1ccc(OCC)c(Cl)c1
InChIInChI=1S/C15H19ClN4OS/c1-3-5-6-14-18-19-15(22)20(14)17-10-11-7-8-13(21-4-2)12(16)9-11/h7-10H,3-6H2,1-2H3,(H,19,22)/b17-10-
InChIKeyDYAZJLOYAADJPK-YVLHZVERSA-N
XLogP4.22
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.86
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-(3-chloro-4-ethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 110519245
3-butyl-4-[(Z)-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110338990
3-butyl-4-[(Z)-(3-methoxy-4-nonoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519836
3-butyl-4-[(Z)-(3-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 7673510
3-butyl-4-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519835
4-[(Z)-(3-chloro-4-nonoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 110519124
3-butyl-4-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110341619
4-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110519767
4-[(Z)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 112538486
4-[(Z)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 110519161
4-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 136873872
3-butyl-4-[(E)-[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6870208

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-butyl-4-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 110519882) is 3-butyl-4-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-butyl-4-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-butyl-4-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is CCCCc1n[nH]c(=S)n1/N=C\c1ccc(OCC)c(Cl)c1.
What is the InChIKey of 3-butyl-4-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is DYAZJLOYAADJPK-YVLHZVERSA-N. The full InChI is InChI=1S/C15H19ClN4OS/c1-3-5-6-14-18-19-15(22)20(14)17-10-11-7-8-13(21-4-2)12(16)9-11/h7-10H,3-6H2,1-2H3,(H,19,22)/b17-10-.
What are the key properties of 3-butyl-4-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-butyl-4-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 338.86 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110519882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).