4-[(E)-(3-bromophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione

C16H13BrN4OS — CID 6880154

IUPAC4-[(E)-(3-bromophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2cccc(Br)c2)c1
InChIInChI=1S/C16H13BrN4OS/c1-22-14-7-3-5-12(9-14)15-19-20-16(23)21(15)18-10-11-4-2-6-13(17)8-11/h2-10H,1H3,(H,20,23)/b18-10+
InChIKeyJAEHTRDKQDCFGP-VCHYOVAHSA-N
MW389.28 g/mol
LogP4.26
Rot. Bonds4

About 4-[(E)-(3-bromophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione

4-[(E)-(3-bromophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 6880154) has the molecular formula C16H13BrN4OS and a molecular weight of 389.28 g/mol. Its IUPAC name is 4-[(E)-(3-bromophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(3-bromophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID6880154
Molecular FormulaC16H13BrN4OS
Molecular Weight389.28 g/mol
Exact Mass388.00
IUPAC Name4-[(E)-(3-bromophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2cccc(Br)c2)c1
InChIInChI=1S/C16H13BrN4OS/c1-22-14-7-3-5-12(9-14)15-19-20-16(23)21(15)18-10-11-4-2-6-13(17)8-11/h2-10H,1H3,(H,20,23)/b18-10+
InChIKeyJAEHTRDKQDCFGP-VCHYOVAHSA-N
XLogP4.26
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.28
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-methoxybenzylidene)amino]-5-phenyl-4H-1,2,4-triazol-3-yl hydrosulfide
CID 6858369
4-[(4-Ethoxy-benzylidene)-amino]-5-phenyl-4H-[1,2,4]triazole-3-thiol
CID 6858723
4-((E)-((E)-3-(2-methoxyphenyl)allylidene)amino)-5-(p-tolyl)-4H-1,2,4-triazole-3-thiol
CID 1566019
4-[(E)-3-(2-Methoxy-phenyl)-prop-2-en-(E)-ylideneamino]-5-phenyl-4H-[1,2,4]triazole-3-thiol
CID 6884425
4-[(5-Bromo-2-methoxy-benzylidene)-amino]-5-phenyl-4H-[1,2,4]triazole-3-thiol
CID 9559756
3-cyclohexyl-4-[(E)-(3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859105
3-(4-fluorophenyl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 6877852
4-Amino-5-(2-bromo-5-methoxy-phenyl)-1,2,4-triazole-3-thione
CID 29070705
4-(Benzylideneamino)-5-(2-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 6879252
4-(Benzylideneamino)-5-(3-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 6879607
4-(Benzylideneamino)-5-(3-ethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 6880501
4-[(2-Ethoxybenzylidene)amino]-5-phenyl-4h-1,2,4-triazole-3-thiol
CID 5350866

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3-bromophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(3-bromophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 6880154) is 4-[(E)-(3-bromophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(3-bromophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(3-bromophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1cccc(-c2n[nH]c(=S)n2/N=C/c2cccc(Br)c2)c1.
What is the InChIKey of 4-[(E)-(3-bromophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is JAEHTRDKQDCFGP-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H13BrN4OS/c1-22-14-7-3-5-12(9-14)15-19-20-16(23)21(15)18-10-11-4-2-6-13(17)8-11/h2-10H,1H3,(H,20,23)/b18-10+.
What are the key properties of 4-[(E)-(3-bromophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(3-bromophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 389.28 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3-bromophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6880154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).