4-[(Z)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione

C17H17ClN4OS2 — CID 110521139

IUPAC4-[(Z)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESCCCOc1ccc(/C=N\n2c(Cc3cccs3)n[nH]c2=S)cc1Cl
InChIInChI=1S/C17H17ClN4OS2/c1-2-7-23-15-6-5-12(9-14(15)18)11-19-22-16(20-21-17(22)24)10-13-4-3-8-25-13/h3-6,8-9,11H,2,7,10H2,1H3,(H,21,24)/b19-11-
InChIKeyITYPBMBWCFDMHB-ODLFYWEKSA-N
MW392.94 g/mol
LogP4.92
Rot. Bonds7

About 4-[(Z)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione

4-[(Z)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 110521139) has the molecular formula C17H17ClN4OS2 and a molecular weight of 392.94 g/mol. Its IUPAC name is 4-[(Z)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
PubChem CID110521139
Molecular FormulaC17H17ClN4OS2
Molecular Weight392.94 g/mol
Exact Mass392.05
IUPAC Name4-[(Z)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESCCCOc1ccc(/C=N\n2c(Cc3cccs3)n[nH]c2=S)cc1Cl
InChIInChI=1S/C17H17ClN4OS2/c1-2-7-23-15-6-5-12(9-14(15)18)11-19-22-16(20-21-17(22)24)10-13-4-3-8-25-13/h3-6,8-9,11H,2,7,10H2,1H3,(H,21,24)/b19-11-
InChIKeyITYPBMBWCFDMHB-ODLFYWEKSA-N
XLogP4.92
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.94
LogP ≤ 54.92
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)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 110521129
4-[(Z)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 110521126
4-[(Z)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 110519161
4-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 136874068
4-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 110519245
4-[(Z)-(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 110521066
3-butyl-4-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519882
4-[(Z)-(3-chloro-4-nonoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 110519124
4-[(Z)-(3-bromo-4-propoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 110520001
4-[(3,4-dichlorophenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 731429
4-[(Z)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 110521092
4-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 110521089

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione (CID 110521139) is 4-[(Z)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione is CCCOc1ccc(/C=N\n2c(Cc3cccs3)n[nH]c2=S)cc1Cl.
What is the InChIKey of 4-[(Z)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ITYPBMBWCFDMHB-ODLFYWEKSA-N. The full InChI is InChI=1S/C17H17ClN4OS2/c1-2-7-23-15-6-5-12(9-14(15)18)11-19-22-16(20-21-17(22)24)10-13-4-3-8-25-13/h3-6,8-9,11H,2,7,10H2,1H3,(H,21,24)/b19-11-.
What are the key properties of 4-[(Z)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
4-[(Z)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 392.94 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110521139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).