4-[(Z)-(4-ethoxy-3-nitrophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione

C14H17N5O3S — CID 110519369

IUPAC4-[(Z)-(4-ethoxy-3-nitrophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(/C=N\n2c(C(C)C)n[nH]c2=S)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17N5O3S/c1-4-22-12-6-5-10(7-11(12)19(20)21)8-15-18-13(9(2)3)16-17-14(18)23/h5-9H,4H2,1-3H3,(H,17,23)/b15-8-
InChIKeyQITGUVYOYMVCKP-NVNXTCNLSA-N
MW335.39 g/mol
LogP3.25
Rot. Bonds6

About 4-[(Z)-(4-ethoxy-3-nitrophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione

4-[(Z)-(4-ethoxy-3-nitrophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 110519369) has the molecular formula C14H17N5O3S and a molecular weight of 335.39 g/mol. Its IUPAC name is 4-[(Z)-(4-ethoxy-3-nitrophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(4-ethoxy-3-nitrophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID110519369
Molecular FormulaC14H17N5O3S
Molecular Weight335.39 g/mol
Exact Mass335.11
IUPAC Name4-[(Z)-(4-ethoxy-3-nitrophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(/C=N\n2c(C(C)C)n[nH]c2=S)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17N5O3S/c1-4-22-12-6-5-10(7-11(12)19(20)21)8-15-18-13(9(2)3)16-17-14(18)23/h5-9H,4H2,1-3H3,(H,17,23)/b15-8-
InChIKeyQITGUVYOYMVCKP-NVNXTCNLSA-N
XLogP3.25
TPSA98.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze 4-[(Z)-(4-ethoxy-3-nitrophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(Z)-(4-ethoxy-3-nitrophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110519790
4-[(Z)-(4-ethoxy-3-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110508041
4-[(Z)-(4-ethoxy-3-nitrophenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 110521005
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)-(3-ethoxy-4-nonoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 110519300
4-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione
CID 110519608
3-(2-ethoxyphenyl)-4-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520445
4-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 110519294
4-[(Z)-(2-nitrophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 6002521
4-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 110519346
4-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 110519351
4-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione
CID 110519598

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(4-ethoxy-3-nitrophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(4-ethoxy-3-nitrophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 110519369) is 4-[(Z)-(4-ethoxy-3-nitrophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(4-ethoxy-3-nitrophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(4-ethoxy-3-nitrophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione is CCOc1ccc(/C=N\n2c(C(C)C)n[nH]c2=S)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(Z)-(4-ethoxy-3-nitrophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is QITGUVYOYMVCKP-NVNXTCNLSA-N. The full InChI is InChI=1S/C14H17N5O3S/c1-4-22-12-6-5-10(7-11(12)19(20)21)8-15-18-13(9(2)3)16-17-14(18)23/h5-9H,4H2,1-3H3,(H,17,23)/b15-8-.
What are the key properties of 4-[(Z)-(4-ethoxy-3-nitrophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
4-[(Z)-(4-ethoxy-3-nitrophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 335.39 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(4-ethoxy-3-nitrophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110519369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).