4-[(E)-(4-hexoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione

C18H26N4OS — CID 110339642

IUPAC4-[(E)-(4-hexoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCCCCOc1ccc(/C=N/n2c(CCC)n[nH]c2=S)cc1
InChIInChI=1S/C18H26N4OS/c1-3-5-6-7-13-23-16-11-9-15(10-12-16)14-19-22-17(8-4-2)20-21-18(22)24/h9-12,14H,3-8,13H2,1-2H3,(H,21,24)/b19-14+
InChIKeyWEFAMYRHRXYZPK-XMHGGMMESA-N
MW346.50 g/mol
LogP4.73
Rot. Bonds10

About 4-[(E)-(4-hexoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione

4-[(E)-(4-hexoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 110339642) has the molecular formula C18H26N4OS and a molecular weight of 346.50 g/mol. Its IUPAC name is 4-[(E)-(4-hexoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(4-hexoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
PubChem CID110339642
Molecular FormulaC18H26N4OS
Molecular Weight346.50 g/mol
Exact Mass346.18
IUPAC Name4-[(E)-(4-hexoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCCCCOc1ccc(/C=N/n2c(CCC)n[nH]c2=S)cc1
InChIInChI=1S/C18H26N4OS/c1-3-5-6-7-13-23-16-11-9-15(10-12-16)14-19-22-17(8-4-2)20-21-18(22)24/h9-12,14H,3-8,13H2,1-2H3,(H,21,24)/b19-14+
InChIKeyWEFAMYRHRXYZPK-XMHGGMMESA-N
XLogP4.73
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110519743
3-butyl-4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519846
4-[(4-fluorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 78522676
4-[(Z)-(4-pentoxyphenyl)methylideneamino]-1,2,4-triazolidine-3,5-dithione
CID 9295347
3-butyl-4-[(Z)-(3-methoxy-4-nonoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519836
4-[(E)-(3-propoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110340435
3-[(2,6-dimethylphenoxy)methyl]-4-[(Z)-(4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 8872428
3-butyl-4-[(Z)-(4-ethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 7673534
4-[(E)-(4-pentoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110338692
3-ethyl-4-[(Z)-[4-(3-methylbutoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9316392
3-butyl-4-[(Z)-(3-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 112538528
3-(2-bromophenyl)-4-[(E)-(4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 44722239

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(4-hexoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(4-hexoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione (CID 110339642) is 4-[(E)-(4-hexoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(4-hexoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(4-hexoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione is CCCCCCOc1ccc(/C=N/n2c(CCC)n[nH]c2=S)cc1.
What is the InChIKey of 4-[(E)-(4-hexoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is WEFAMYRHRXYZPK-XMHGGMMESA-N. The full InChI is InChI=1S/C18H26N4OS/c1-3-5-6-7-13-23-16-11-9-15(10-12-16)14-19-22-17(8-4-2)20-21-18(22)24/h9-12,14H,3-8,13H2,1-2H3,(H,21,24)/b19-14+.
What are the key properties of 4-[(E)-(4-hexoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione?
4-[(E)-(4-hexoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 346.50 g/mol, XLogP of 4.73, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(4-hexoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110339642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).