3-(4-ethoxyphenyl)-4-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

C18H15N5O5S — CID 6905994

IUPAC3-(4-ethoxyphenyl)-4-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(-c2n[nH]c(=S)n2/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1
InChIInChI=1S/C18H15N5O5S/c1-2-26-13-5-3-11(4-6-13)17-20-21-18(29)22(17)19-9-12-7-15-16(28-10-27-15)8-14(12)23(24)25/h3-9H,2,10H2,1H3,(H,21,29)/b19-9+
InChIKeySCYSVTLZAWIBKJ-DJKKODMXSA-N
MW413.42 g/mol
LogP3.53
Rot. Bonds6

About 3-(4-ethoxyphenyl)-4-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-(4-ethoxyphenyl)-4-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6905994) has the molecular formula C18H15N5O5S and a molecular weight of 413.42 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-4-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-4-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6905994
Molecular FormulaC18H15N5O5S
Molecular Weight413.42 g/mol
Exact Mass413.08
IUPAC Name3-(4-ethoxyphenyl)-4-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(-c2n[nH]c(=S)n2/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1
InChIInChI=1S/C18H15N5O5S/c1-2-26-13-5-3-11(4-6-13)17-20-21-18(29)22(17)19-9-12-7-15-16(28-10-27-15)8-14(12)23(24)25/h3-9H,2,10H2,1H3,(H,21,29)/b19-9+
InChIKeySCYSVTLZAWIBKJ-DJKKODMXSA-N
XLogP3.53
TPSA116.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[({6-nitro-1,3-benzodioxol-5-yl}methylene)amino]-3-phenyl-5-sulfanyl-4H-1,2,4-triazole
CID 9558646
4-[({6-nitro-1,3-benzodioxol-5-yl}methylene)amino]-3-(4-methylphenyl)-5-sulfanyl-4H-1,2,4-triazole
CID 9564716
6-Nitro-1,3-benzodioxole-5-carbaldehyde thiosemicarbazone
CID 5337803
5-(3-Ethoxyphenyl)-4-((2-nitrobenzylidene)amino)-4H-1,2,4-triazole-3-thiol
CID 6880500
4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine
CID 2436332
(E)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine
CID 6905517
[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thiourea
CID 5363363
N-ethyl-4-(2-fluorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine
CID 2436556
4-[4-(difluoromethoxy)phenyl]-N-(2-methylprop-2-enyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine
CID 2457510
4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine
CID 2490273
3-[4-(difluoromethoxy)phenyl]-4-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4022412
3-(difluoromethyl)-4-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5253575

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-4-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-ethoxyphenyl)-4-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 6905994) is 3-(4-ethoxyphenyl)-4-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-ethoxyphenyl)-4-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-ethoxyphenyl)-4-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is CCOc1ccc(-c2n[nH]c(=S)n2/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-4-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is SCYSVTLZAWIBKJ-DJKKODMXSA-N. The full InChI is InChI=1S/C18H15N5O5S/c1-2-26-13-5-3-11(4-6-13)17-20-21-18(29)22(17)19-9-12-7-15-16(28-10-27-15)8-14(12)23(24)25/h3-9H,2,10H2,1H3,(H,21,29)/b19-9+.
What are the key properties of 3-(4-ethoxyphenyl)-4-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(4-ethoxyphenyl)-4-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 413.42 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-4-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6905994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).