4-[(2-chloro-5-ethoxy-4-propoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione

C16H23ClN4O2S — CID 66541930

IUPAC4-[(2-chloro-5-ethoxy-4-propoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCCOc1cc(Cl)c(CNn2c(CC)n[nH]c2=S)cc1OCC
InChIInChI=1S/C16H23ClN4O2S/c1-4-7-23-14-9-12(17)11(8-13(14)22-6-3)10-18-21-15(5-2)19-20-16(21)24/h8-9,18H,4-7,10H2,1-3H3,(H,20,24)
InChIKeyGCDRPEHHIAFYQS-UHFFFAOYSA-N
MW370.91 g/mol
LogP4.09
Rot. Bonds9

About 4-[(2-chloro-5-ethoxy-4-propoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione

4-[(2-chloro-5-ethoxy-4-propoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 66541930) has the molecular formula C16H23ClN4O2S and a molecular weight of 370.91 g/mol. Its IUPAC name is 4-[(2-chloro-5-ethoxy-4-propoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(2-chloro-5-ethoxy-4-propoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID66541930
Molecular FormulaC16H23ClN4O2S
Molecular Weight370.91 g/mol
Exact Mass370.12
IUPAC Name4-[(2-chloro-5-ethoxy-4-propoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCCOc1cc(Cl)c(CNn2c(CC)n[nH]c2=S)cc1OCC
InChIInChI=1S/C16H23ClN4O2S/c1-4-7-23-14-9-12(17)11(8-13(14)22-6-3)10-18-21-15(5-2)19-20-16(21)24/h8-9,18H,4-7,10H2,1-3H3,(H,20,24)
InChIKeyGCDRPEHHIAFYQS-UHFFFAOYSA-N
XLogP4.09
TPSA64.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.91
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 66541684
4-[[2-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 66540661
4-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 66540641
4-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 66544459
4-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 66539741
4-[(2-chloro-4,5-diethoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 66541763
4-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 66541271
4-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 66540754
4-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 66540882
2-[5-bromo-2-ethoxy-4-[[(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]-N-tert-butylacetamide
CID 66541423
4-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 66540604
4-[(2-ethoxyphenyl)methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 4725888

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-5-ethoxy-4-propoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(2-chloro-5-ethoxy-4-propoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione (CID 66541930) is 4-[(2-chloro-5-ethoxy-4-propoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(2-chloro-5-ethoxy-4-propoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(2-chloro-5-ethoxy-4-propoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione is CCCOc1cc(Cl)c(CNn2c(CC)n[nH]c2=S)cc1OCC.
What is the InChIKey of 4-[(2-chloro-5-ethoxy-4-propoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is GCDRPEHHIAFYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN4O2S/c1-4-7-23-14-9-12(17)11(8-13(14)22-6-3)10-18-21-15(5-2)19-20-16(21)24/h8-9,18H,4-7,10H2,1-3H3,(H,20,24).
What are the key properties of 4-[(2-chloro-5-ethoxy-4-propoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
4-[(2-chloro-5-ethoxy-4-propoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 370.91 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-5-ethoxy-4-propoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 66541930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).