4-[(Z)-(4-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione

C18H18N4OS — CID 34883305

IUPAC4-[(Z)-(4-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(/C=N\n2c(CCc3ccccc3)n[nH]c2=S)cc1
InChIInChI=1S/C18H18N4OS/c1-23-16-10-7-15(8-11-16)13-19-22-17(20-21-18(22)24)12-9-14-5-3-2-4-6-14/h2-8,10-11,13H,9,12H2,1H3,(H,21,24)/b19-13-
InChIKeyNRXNARCDLJAKJS-UYRXBGFRSA-N
MW338.44 g/mol
LogP3.62
Rot. Bonds6

About 4-[(Z)-(4-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione

4-[(Z)-(4-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 34883305) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 4-[(Z)-(4-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(4-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
PubChem CID34883305
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name4-[(Z)-(4-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(/C=N\n2c(CCc3ccccc3)n[nH]c2=S)cc1
InChIInChI=1S/C18H18N4OS/c1-23-16-10-7-15(8-11-16)13-19-22-17(20-21-18(22)24)12-9-14-5-3-2-4-6-14/h2-8,10-11,13H,9,12H2,1H3,(H,21,24)/b19-13-
InChIKeyNRXNARCDLJAKJS-UYRXBGFRSA-N
XLogP3.62
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.62
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)-(4-bromophenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 110520072
3-ethyl-4-[(Z)-(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5452239
4-[(Z)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 110520010
4-[(Z)-(4-anilinophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 9045118
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-[(Z)-(5-methylfuran-2-yl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 110519954
4-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 110519944
6-benzyl-4-[(E)-(4-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 10784178
3-benzyl-4-(benzylideneamino)-1H-1,2,4-triazole-5-thione
CID 23775460
4-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 110519938
4-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 110519982

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(4-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(4-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione (CID 34883305) is 4-[(Z)-(4-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(4-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(4-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione is COc1ccc(/C=N\n2c(CCc3ccccc3)n[nH]c2=S)cc1.
What is the InChIKey of 4-[(Z)-(4-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is NRXNARCDLJAKJS-UYRXBGFRSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-23-16-10-7-15(8-11-16)13-19-22-17(20-21-18(22)24)12-9-14-5-3-2-4-6-14/h2-8,10-11,13H,9,12H2,1H3,(H,21,24)/b19-13-.
What are the key properties of 4-[(Z)-(4-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
4-[(Z)-(4-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 338.44 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(4-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 34883305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).