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

C19H21ClN4O2S2 — CID 110521129

IUPAC4-[(Z)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESCCCOc1c(Cl)cc(/C=N\n2c(Cc3cccs3)n[nH]c2=S)cc1OCC
InChIInChI=1S/C19H21ClN4O2S2/c1-3-7-26-18-15(20)9-13(10-16(18)25-4-2)12-21-24-17(22-23-19(24)27)11-14-6-5-8-28-14/h5-6,8-10,12H,3-4,7,11H2,1-2H3,(H,23,27)/b21-12-
InChIKeyGJXXFCDRBUNBGS-MTJSOVHGSA-N
MW436.99 g/mol
LogP5.32
Rot. Bonds9

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

4-[(Z)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 110521129) has the molecular formula C19H21ClN4O2S2 and a molecular weight of 436.99 g/mol. Its IUPAC name is 4-[(Z)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
PubChem CID110521129
Molecular FormulaC19H21ClN4O2S2
Molecular Weight436.99 g/mol
Exact Mass436.08
IUPAC Name4-[(Z)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESCCCOc1c(Cl)cc(/C=N\n2c(Cc3cccs3)n[nH]c2=S)cc1OCC
InChIInChI=1S/C19H21ClN4O2S2/c1-3-7-26-18-15(20)9-13(10-16(18)25-4-2)12-21-24-17(22-23-19(24)27)11-14-6-5-8-28-14/h5-6,8-10,12H,3-4,7,11H2,1-2H3,(H,23,27)/b21-12-
InChIKeyGJXXFCDRBUNBGS-MTJSOVHGSA-N
XLogP5.32
TPSA64.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.99
LogP ≤ 55.32
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'}

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Related Compounds

4-[(Z)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 110521139
4-[(Z)-(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 110521066
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-hydroxy-5-methoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 136874068
4-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110519767
4-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 110520327
4-[(Z)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 110521092
4-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 110519346
4-[(Z)-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 110519996
4-[(Z)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 110520890
4-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 110519245
4-[(Z)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110519762

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione (CID 110521129) is 4-[(Z)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione is CCCOc1c(Cl)cc(/C=N\n2c(Cc3cccs3)n[nH]c2=S)cc1OCC.
What is the InChIKey of 4-[(Z)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is GJXXFCDRBUNBGS-MTJSOVHGSA-N. The full InChI is InChI=1S/C19H21ClN4O2S2/c1-3-7-26-18-15(20)9-13(10-16(18)25-4-2)12-21-24-17(22-23-19(24)27)11-14-6-5-8-28-14/h5-6,8-10,12H,3-4,7,11H2,1-2H3,(H,23,27)/b21-12-.
What are the key properties of 4-[(Z)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
4-[(Z)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 436.99 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110521129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).