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

C18H21N5O3S2 — CID 46202841

IUPAC3-(4-propan-2-yl-1,3-thiazol-2-yl)-4-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(/C=N/n2c(-c3nc(C(C)C)cs3)n[nH]c2=S)cc(OC)c1OC
InChIInChI=1S/C18H21N5O3S2/c1-10(2)12-9-28-17(20-12)16-21-22-18(27)23(16)19-8-11-6-13(24-3)15(26-5)14(7-11)25-4/h6-10H,1-5H3,(H,22,27)/b19-8+
InChIKeyUWQNLRZNJWXGRO-UFWORHAWSA-N
MW419.53 g/mol
LogP4.10
Rot. Bonds7

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

3-(4-propan-2-yl-1,3-thiazol-2-yl)-4-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 46202841) has the molecular formula C18H21N5O3S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 3-(4-propan-2-yl-1,3-thiazol-2-yl)-4-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-propan-2-yl-1,3-thiazol-2-yl)-4-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID46202841
Molecular FormulaC18H21N5O3S2
Molecular Weight419.53 g/mol
Exact Mass419.11
IUPAC Name3-(4-propan-2-yl-1,3-thiazol-2-yl)-4-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(/C=N/n2c(-c3nc(C(C)C)cs3)n[nH]c2=S)cc(OC)c1OC
InChIInChI=1S/C18H21N5O3S2/c1-10(2)12-9-28-17(20-12)16-21-22-18(27)23(16)19-8-11-6-13(24-3)15(26-5)14(7-11)25-4/h6-10H,1-5H3,(H,22,27)/b19-8+
InChIKeyUWQNLRZNJWXGRO-UFWORHAWSA-N
XLogP4.10
TPSA86.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.10
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 3-(4-propan-2-yl-1,3-thiazol-2-yl)-4-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-propan-2-yl-1,3-thiazol-2-yl)-4-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 46202841) is 3-(4-propan-2-yl-1,3-thiazol-2-yl)-4-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-propan-2-yl-1,3-thiazol-2-yl)-4-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-propan-2-yl-1,3-thiazol-2-yl)-4-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is COc1cc(/C=N/n2c(-c3nc(C(C)C)cs3)n[nH]c2=S)cc(OC)c1OC.
What is the InChIKey of 3-(4-propan-2-yl-1,3-thiazol-2-yl)-4-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is UWQNLRZNJWXGRO-UFWORHAWSA-N. The full InChI is InChI=1S/C18H21N5O3S2/c1-10(2)12-9-28-17(20-12)16-21-22-18(27)23(16)19-8-11-6-13(24-3)15(26-5)14(7-11)25-4/h6-10H,1-5H3,(H,22,27)/b19-8+.
What are the key properties of 3-(4-propan-2-yl-1,3-thiazol-2-yl)-4-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(4-propan-2-yl-1,3-thiazol-2-yl)-4-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 419.53 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propan-2-yl-1,3-thiazol-2-yl)-4-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 46202841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).