2-[[3-(3-bromophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-5-hydroxypyran-4-one

C14H9BrN4O3S — CID 141338387

IUPAC2-[[3-(3-bromophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-5-hydroxypyran-4-one
SMILESO=c1cc(C=Nn2c(-c3cccc(Br)c3)n[nH]c2=S)occ1O
InChIInChI=1S/C14H9BrN4O3S/c15-9-3-1-2-8(4-9)13-17-18-14(23)19(13)16-6-10-5-11(20)12(21)7-22-10/h1-7,21H,(H,18,23)
InChIKeySULBFABBUIOBTL-UHFFFAOYSA-N
MW393.22 g/mol
LogP2.91
Rot. Bonds3

About 2-[[3-(3-bromophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-5-hydroxypyran-4-one

2-[[3-(3-bromophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-5-hydroxypyran-4-one (PubChem CID 141338387) has the molecular formula C14H9BrN4O3S and a molecular weight of 393.22 g/mol. Its IUPAC name is 2-[[3-(3-bromophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-5-hydroxypyran-4-one.

Molecular Properties

Compound Name2-[[3-(3-bromophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-5-hydroxypyran-4-one
PubChem CID141338387
Molecular FormulaC14H9BrN4O3S
Molecular Weight393.22 g/mol
Exact Mass391.96
IUPAC Name2-[[3-(3-bromophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-5-hydroxypyran-4-one
SMILESO=c1cc(C=Nn2c(-c3cccc(Br)c3)n[nH]c2=S)occ1O
InChIInChI=1S/C14H9BrN4O3S/c15-9-3-1-2-8(4-9)13-17-18-14(23)19(13)16-6-10-5-11(20)12(21)7-22-10/h1-7,21H,(H,18,23)
InChIKeySULBFABBUIOBTL-UHFFFAOYSA-N
XLogP2.91
TPSA96.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.22
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

5-hydroxy-2-[[3-(3-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]pyran-4-one
CID 141338384
3-(3-bromophenyl)-4-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135812169
3-(3-bromophenyl)-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 135729481
4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 135536560
3-(3-methylphenyl)-4-[(3-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 929573
4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 136689727
4-[(Z)-(3-bromophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 7672159
4-[(E)-furan-2-ylmethylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6862908
4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 135650865
4-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 1389832
4-[(E)-(3-bromo-2,5-dihydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 167924490
4-[(Z)-[2-(3-bromophenyl)-1,3-thiazol-4-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 9359139

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-bromophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-5-hydroxypyran-4-one?
The IUPAC name of 2-[[3-(3-bromophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-5-hydroxypyran-4-one (CID 141338387) is 2-[[3-(3-bromophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-5-hydroxypyran-4-one.
What is the SMILES notation for 2-[[3-(3-bromophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-5-hydroxypyran-4-one?
The canonical SMILES for 2-[[3-(3-bromophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-5-hydroxypyran-4-one is O=c1cc(C=Nn2c(-c3cccc(Br)c3)n[nH]c2=S)occ1O.
What is the InChIKey of 2-[[3-(3-bromophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-5-hydroxypyran-4-one?
The InChIKey is SULBFABBUIOBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN4O3S/c15-9-3-1-2-8(4-9)13-17-18-14(23)19(13)16-6-10-5-11(20)12(21)7-22-10/h1-7,21H,(H,18,23).
What are the key properties of 2-[[3-(3-bromophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-5-hydroxypyran-4-one?
2-[[3-(3-bromophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-5-hydroxypyran-4-one has a molecular weight of 393.22 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-bromophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-5-hydroxypyran-4-one is sourced from PubChem (CID 141338387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).