1-[3-[5-[(2H-tetrazol-5-ylhydrazinylidene)methyl]furan-2-yl]phenyl]ethanone

C14H12N6O2 — CID 3935144

IUPAC1-[3-[5-[(2H-tetrazol-5-ylhydrazinylidene)methyl]furan-2-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2ccc(C=NNc3nn[nH]n3)o2)c1
InChIInChI=1S/C14H12N6O2/c1-9(21)10-3-2-4-11(7-10)13-6-5-12(22-13)8-15-16-14-17-19-20-18-14/h2-8H,1H3,(H2,16,17,18,19,20)
InChIKeyNBAMRPSUKDHZOR-UHFFFAOYSA-N
MW296.29 g/mol
LogP2.11
Rot. Bonds5

About 1-[3-[5-[(2H-tetrazol-5-ylhydrazinylidene)methyl]furan-2-yl]phenyl]ethanone

1-[3-[5-[(2H-tetrazol-5-ylhydrazinylidene)methyl]furan-2-yl]phenyl]ethanone (PubChem CID 3935144) has the molecular formula C14H12N6O2 and a molecular weight of 296.29 g/mol. Its IUPAC name is 1-[3-[5-[(2H-tetrazol-5-ylhydrazinylidene)methyl]furan-2-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[5-[(2H-tetrazol-5-ylhydrazinylidene)methyl]furan-2-yl]phenyl]ethanone
PubChem CID3935144
Molecular FormulaC14H12N6O2
Molecular Weight296.29 g/mol
Exact Mass296.10
IUPAC Name1-[3-[5-[(2H-tetrazol-5-ylhydrazinylidene)methyl]furan-2-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2ccc(C=NNc3nn[nH]n3)o2)c1
InChIInChI=1S/C14H12N6O2/c1-9(21)10-3-2-4-11(7-10)13-6-5-12(22-13)8-15-16-14-17-19-20-18-14/h2-8H,1H3,(H2,16,17,18,19,20)
InChIKeyNBAMRPSUKDHZOR-UHFFFAOYSA-N
XLogP2.11
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[5-(3-acetylphenyl)furan-2-yl]methylideneamino]-N'-[(Z)-[5-(3-acetylphenyl)furan-2-yl]methylideneamino]oxamide
CID 27059659
3-[5-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 7240982
3-[5-[(Z)-(phenylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 94829794
methyl 3-[5-[(Z)-(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 6255875
3-[5-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 71747664
3-[5-[(E)-[(5-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 73350572
3-[5-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 7243069
3-[5-[[(5-methylfuran-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 681683
3-[5-[(E)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 22829046
3-[5-[(E)-[[4-(3,4-dimethylanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 22547847
ethyl 3-[5-[(E)-[(2,6-dichlorophenyl)methylhydrazinylidene]methyl]furan-2-yl]benzoate
CID 19060019
[3-[5-[(E)-(carbamoylhydrazinylidene)methyl]furan-2-yl]phenyl]-methyl-oxoazanium
CID 89247186

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[(2H-tetrazol-5-ylhydrazinylidene)methyl]furan-2-yl]phenyl]ethanone?
The IUPAC name of 1-[3-[5-[(2H-tetrazol-5-ylhydrazinylidene)methyl]furan-2-yl]phenyl]ethanone (CID 3935144) is 1-[3-[5-[(2H-tetrazol-5-ylhydrazinylidene)methyl]furan-2-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[5-[(2H-tetrazol-5-ylhydrazinylidene)methyl]furan-2-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-[5-[(2H-tetrazol-5-ylhydrazinylidene)methyl]furan-2-yl]phenyl]ethanone is CC(=O)c1cccc(-c2ccc(C=NNc3nn[nH]n3)o2)c1.
What is the InChIKey of 1-[3-[5-[(2H-tetrazol-5-ylhydrazinylidene)methyl]furan-2-yl]phenyl]ethanone?
The InChIKey is NBAMRPSUKDHZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O2/c1-9(21)10-3-2-4-11(7-10)13-6-5-12(22-13)8-15-16-14-17-19-20-18-14/h2-8H,1H3,(H2,16,17,18,19,20).
What are the key properties of 1-[3-[5-[(2H-tetrazol-5-ylhydrazinylidene)methyl]furan-2-yl]phenyl]ethanone?
1-[3-[5-[(2H-tetrazol-5-ylhydrazinylidene)methyl]furan-2-yl]phenyl]ethanone has a molecular weight of 296.29 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[(2H-tetrazol-5-ylhydrazinylidene)methyl]furan-2-yl]phenyl]ethanone is sourced from PubChem (CID 3935144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).