4-[(4-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione

C12H14N4OS — CID 2215726

IUPAC4-[(4-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione
SMILESC=CCOc1ccc(CNn2cn[nH]c2=S)cc1
InChIInChI=1S/C12H14N4OS/c1-2-7-17-11-5-3-10(4-6-11)8-14-16-9-13-15-12(16)18/h2-6,9,14H,1,7-8H2,(H,15,18)
InChIKeyLGFCDHXDECRMAF-UHFFFAOYSA-N
MW262.34 g/mol
LogP2.25
Rot. Bonds6

About 4-[(4-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione

4-[(4-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione (PubChem CID 2215726) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is 4-[(4-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(4-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione
PubChem CID2215726
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name4-[(4-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione
SMILESC=CCOc1ccc(CNn2cn[nH]c2=S)cc1
InChIInChI=1S/C12H14N4OS/c1-2-7-17-11-5-3-10(4-6-11)8-14-16-9-13-15-12(16)18/h2-6,9,14H,1,7-8H2,(H,15,18)
InChIKeyLGFCDHXDECRMAF-UHFFFAOYSA-N
XLogP2.25
TPSA54.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(4-prop-2-enoxyphenyl)methylamino]-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

5-(4-ethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 676755
4-[(3-methoxy-2-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione
CID 2215170
4-amino-5-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 2735356
4-[(4-Ethoxy-benzylidene)-amino]-5-phenyl-4H-[1,2,4]triazole-3-thiol
CID 6858723
5-(4-butoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 2214914
3-Amino-1-((4-methoxyphenyl)methyl)thiourea
CID 712130
4-amino-3-[(4-ethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 823322
1-N-[(4-prop-2-enoxyphenyl)methyl]tetrazole-1,5-diamine
CID 2214872
5-(4-propoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 2215568
4-amino-5-(4-butoxybenzyl)-4H-1,2,4-triazole-3-thiol
CID 5197642
4-{[4-(allyloxy)-3-methoxybenzyl]amino}-5-methyl-4H-1,2,4-triazol-3-ylhydrosulfide
CID 4109208
N~1~-(4-ethoxybenzyl)-1H-tetraazole-1,5-diamine
CID 833772

Frequently Asked Questions

What is the IUPAC name of 4-[(4-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(4-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione (CID 2215726) is 4-[(4-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(4-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(4-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione is C=CCOc1ccc(CNn2cn[nH]c2=S)cc1.
What is the InChIKey of 4-[(4-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is LGFCDHXDECRMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-2-7-17-11-5-3-10(4-6-11)8-14-16-9-13-15-12(16)18/h2-6,9,14H,1,7-8H2,(H,15,18).
What are the key properties of 4-[(4-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione?
4-[(4-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 262.34 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2215726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).