4-[(E)-(4-methoxyphenyl)methylideneamino]-2-(methylamino)-5-(4-propan-2-yl-1,3-thiazol-2-yl)-1,2,4-triazole-3-thione

C17H20N6OS2 — CID 71589187

IUPAC4-[(E)-(4-methoxyphenyl)methylideneamino]-2-(methylamino)-5-(4-propan-2-yl-1,3-thiazol-2-yl)-1,2,4-triazole-3-thione
SMILESCNn1nc(-c2nc(C(C)C)cs2)n(/N=C/c2ccc(OC)cc2)c1=S
InChIInChI=1S/C17H20N6OS2/c1-11(2)14-10-26-16(20-14)15-21-23(18-3)17(25)22(15)19-9-12-5-7-13(24-4)8-6-12/h5-11,18H,1-4H3/b19-9+
InChIKeyOPUWCVBGZSUQAL-DJKKODMXSA-N
MW388.52 g/mol
LogP3.73
Rot. Bonds6

About 4-[(E)-(4-methoxyphenyl)methylideneamino]-2-(methylamino)-5-(4-propan-2-yl-1,3-thiazol-2-yl)-1,2,4-triazole-3-thione

4-[(E)-(4-methoxyphenyl)methylideneamino]-2-(methylamino)-5-(4-propan-2-yl-1,3-thiazol-2-yl)-1,2,4-triazole-3-thione (PubChem CID 71589187) has the molecular formula C17H20N6OS2 and a molecular weight of 388.52 g/mol. Its IUPAC name is 4-[(E)-(4-methoxyphenyl)methylideneamino]-2-(methylamino)-5-(4-propan-2-yl-1,3-thiazol-2-yl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-[(E)-(4-methoxyphenyl)methylideneamino]-2-(methylamino)-5-(4-propan-2-yl-1,3-thiazol-2-yl)-1,2,4-triazole-3-thione
PubChem CID71589187
Molecular FormulaC17H20N6OS2
Molecular Weight388.52 g/mol
Exact Mass388.11
IUPAC Name4-[(E)-(4-methoxyphenyl)methylideneamino]-2-(methylamino)-5-(4-propan-2-yl-1,3-thiazol-2-yl)-1,2,4-triazole-3-thione
SMILESCNn1nc(-c2nc(C(C)C)cs2)n(/N=C/c2ccc(OC)cc2)c1=S
InChIInChI=1S/C17H20N6OS2/c1-11(2)14-10-26-16(20-14)15-21-23(18-3)17(25)22(15)19-9-12-5-7-13(24-4)8-6-12/h5-11,18H,1-4H3/b19-9+
InChIKeyOPUWCVBGZSUQAL-DJKKODMXSA-N
XLogP3.73
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(4-methoxyphenyl)methylideneamino]-2-(methylamino)-5-(4-propan-2-yl-1,3-thiazol-2-yl)-1,2,4-triazole-3-thione?
The IUPAC name of 4-[(E)-(4-methoxyphenyl)methylideneamino]-2-(methylamino)-5-(4-propan-2-yl-1,3-thiazol-2-yl)-1,2,4-triazole-3-thione (CID 71589187) is 4-[(E)-(4-methoxyphenyl)methylideneamino]-2-(methylamino)-5-(4-propan-2-yl-1,3-thiazol-2-yl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-[(E)-(4-methoxyphenyl)methylideneamino]-2-(methylamino)-5-(4-propan-2-yl-1,3-thiazol-2-yl)-1,2,4-triazole-3-thione?
The canonical SMILES for 4-[(E)-(4-methoxyphenyl)methylideneamino]-2-(methylamino)-5-(4-propan-2-yl-1,3-thiazol-2-yl)-1,2,4-triazole-3-thione is CNn1nc(-c2nc(C(C)C)cs2)n(/N=C/c2ccc(OC)cc2)c1=S.
What is the InChIKey of 4-[(E)-(4-methoxyphenyl)methylideneamino]-2-(methylamino)-5-(4-propan-2-yl-1,3-thiazol-2-yl)-1,2,4-triazole-3-thione?
The InChIKey is OPUWCVBGZSUQAL-DJKKODMXSA-N. The full InChI is InChI=1S/C17H20N6OS2/c1-11(2)14-10-26-16(20-14)15-21-23(18-3)17(25)22(15)19-9-12-5-7-13(24-4)8-6-12/h5-11,18H,1-4H3/b19-9+.
What are the key properties of 4-[(E)-(4-methoxyphenyl)methylideneamino]-2-(methylamino)-5-(4-propan-2-yl-1,3-thiazol-2-yl)-1,2,4-triazole-3-thione?
4-[(E)-(4-methoxyphenyl)methylideneamino]-2-(methylamino)-5-(4-propan-2-yl-1,3-thiazol-2-yl)-1,2,4-triazole-3-thione has a molecular weight of 388.52 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(4-methoxyphenyl)methylideneamino]-2-(methylamino)-5-(4-propan-2-yl-1,3-thiazol-2-yl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 71589187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).