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

C16H22N4O2S — CID 9358815

IUPAC4-[(Z)-(2,4-dipropoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCCCOc1ccc(/C=N\n2c(C)n[nH]c2=S)c(OCCC)c1
InChIInChI=1S/C16H22N4O2S/c1-4-8-21-14-7-6-13(15(10-14)22-9-5-2)11-17-20-12(3)18-19-16(20)23/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,19,23)/b17-11-
InChIKeyBYLXZEHLOCDEBK-BOPFTXTBSA-N
MW334.45 g/mol
LogP3.71
Rot. Bonds8

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

4-[(Z)-(2,4-dipropoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 9358815) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is 4-[(Z)-(2,4-dipropoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(2,4-dipropoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
PubChem CID9358815
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name4-[(Z)-(2,4-dipropoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCCCOc1ccc(/C=N\n2c(C)n[nH]c2=S)c(OCCC)c1
InChIInChI=1S/C16H22N4O2S/c1-4-8-21-14-7-6-13(15(10-14)22-9-5-2)11-17-20-12(3)18-19-16(20)23/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,19,23)/b17-11-
InChIKeyBYLXZEHLOCDEBK-BOPFTXTBSA-N
XLogP3.71
TPSA64.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(Z)-(2,4-dipropoxyphenyl)methylideneamino]-3-methyl-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

3-cyclopropyl-4-[(Z)-(2,4-dipropoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9358106
4-[(Z)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 110519161
3-methyl-4-[(E)-(3-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110340517
4-[(Z)-(2,4-diethoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 110520884
3-(3,5-dimethylpyrazol-1-yl)-4-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135767779
4-[(Z)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 112538462
3-[4-(difluoromethoxy)phenyl]-4-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135606325
3-(5-methyl-1H-pyrazol-3-yl)-4-[(E)-(4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6891863
3-(5-methyl-1H-pyrazol-3-yl)-4-[(Z)-(4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6407516
4-[(Z)-(3-chloro-4-nonoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 110519124
3-(4-ethoxyphenyl)-4-[(E)-(4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6878582
4-[(Z)-(2-butoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 7710603

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(2,4-dipropoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(2,4-dipropoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione (CID 9358815) is 4-[(Z)-(2,4-dipropoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(2,4-dipropoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(2,4-dipropoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione is CCCOc1ccc(/C=N\n2c(C)n[nH]c2=S)c(OCCC)c1.
What is the InChIKey of 4-[(Z)-(2,4-dipropoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is BYLXZEHLOCDEBK-BOPFTXTBSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-4-8-21-14-7-6-13(15(10-14)22-9-5-2)11-17-20-12(3)18-19-16(20)23/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,19,23)/b17-11-.
What are the key properties of 4-[(Z)-(2,4-dipropoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
4-[(Z)-(2,4-dipropoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 334.45 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(2,4-dipropoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9358815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).