4-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione

C18H25N5O4S — CID 110519598

IUPAC4-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione
SMILESCCC(CC)c1n[nH]c(=S)n1/N=C\c1cc(OC)c(OC(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H25N5O4S/c1-6-13(7-2)17-20-21-18(28)22(17)19-10-12-8-14(23(24)25)16(27-11(3)4)15(9-12)26-5/h8-11,13H,6-7H2,1-5H3,(H,21,28)/b19-10-
InChIKeyGBVYZVLOZXJFFF-GRSHGNNSSA-N
MW407.50 g/mol
LogP4.43
Rot. Bonds9

About 4-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione

4-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione (PubChem CID 110519598) has the molecular formula C18H25N5O4S and a molecular weight of 407.50 g/mol. Its IUPAC name is 4-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione
PubChem CID110519598
Molecular FormulaC18H25N5O4S
Molecular Weight407.50 g/mol
Exact Mass407.16
IUPAC Name4-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione
SMILESCCC(CC)c1n[nH]c(=S)n1/N=C\c1cc(OC)c(OC(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H25N5O4S/c1-6-13(7-2)17-20-21-18(28)22(17)19-10-12-8-14(23(24)25)16(27-11(3)4)15(9-12)26-5/h8-11,13H,6-7H2,1-5H3,(H,21,28)/b19-10-
InChIKeyGBVYZVLOZXJFFF-GRSHGNNSSA-N
XLogP4.43
TPSA107.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione
CID 110519608
2-methoxy-6-nitro-4-[(Z)-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenolate
CID 7728749
4-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110519754
3-butyl-4-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519855
4-[(Z)-(4-nitrophenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione
CID 110519696
4-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 110519982
3-cyclohexyl-4-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519455
4-[(Z)-(4-ethoxy-3-nitrophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 110519369
4-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 110520312
4-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione
CID 110519451
4-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 110521263
3-benzyl-4-[(Z)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520152

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione (CID 110519598) is 4-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione is CCC(CC)c1n[nH]c(=S)n1/N=C\c1cc(OC)c(OC(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is GBVYZVLOZXJFFF-GRSHGNNSSA-N. The full InChI is InChI=1S/C18H25N5O4S/c1-6-13(7-2)17-20-21-18(28)22(17)19-10-12-8-14(23(24)25)16(27-11(3)4)15(9-12)26-5/h8-11,13H,6-7H2,1-5H3,(H,21,28)/b19-10-.
What are the key properties of 4-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione?
4-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 407.50 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110519598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).