1-(4-bromoanilino)-N-[(E)-furan-2-ylmethylideneamino]-5-methyltriazole-4-carboxamide

C15H13BrN6O2 — CID 56679718

IUPAC1-(4-bromoanilino)-N-[(E)-furan-2-ylmethylideneamino]-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)N/N=C/c2ccco2)nnn1Nc1ccc(Br)cc1
InChIInChI=1S/C15H13BrN6O2/c1-10-14(15(23)19-17-9-13-3-2-8-24-13)18-21-22(10)20-12-6-4-11(16)5-7-12/h2-9,20H,1H3,(H,19,23)/b17-9+
InChIKeyNNFLNMGLCXLVNO-RQZCQDPDSA-N
MW389.21 g/mol
LogP2.58
Rot. Bonds5

About 1-(4-bromoanilino)-N-[(E)-furan-2-ylmethylideneamino]-5-methyltriazole-4-carboxamide

1-(4-bromoanilino)-N-[(E)-furan-2-ylmethylideneamino]-5-methyltriazole-4-carboxamide (PubChem CID 56679718) has the molecular formula C15H13BrN6O2 and a molecular weight of 389.21 g/mol. Its IUPAC name is 1-(4-bromoanilino)-N-[(E)-furan-2-ylmethylideneamino]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-bromoanilino)-N-[(E)-furan-2-ylmethylideneamino]-5-methyltriazole-4-carboxamide
PubChem CID56679718
Molecular FormulaC15H13BrN6O2
Molecular Weight389.21 g/mol
Exact Mass388.03
IUPAC Name1-(4-bromoanilino)-N-[(E)-furan-2-ylmethylideneamino]-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)N/N=C/c2ccco2)nnn1Nc1ccc(Br)cc1
InChIInChI=1S/C15H13BrN6O2/c1-10-14(15(23)19-17-9-13-3-2-8-24-13)18-21-22(10)20-12-6-4-11(16)5-7-12/h2-9,20H,1H3,(H,19,23)/b17-9+
InChIKeyNNFLNMGLCXLVNO-RQZCQDPDSA-N
XLogP2.58
TPSA97.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.21
LogP ≤ 52.58
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)-benzylideneamino]-1-(4-fluoroanilino)-5-methyltriazole-4-carboxamide
CID 56659192
N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-1-(4-fluoroanilino)-5-methyltriazole-4-carboxamide
CID 56659193
2-(4-bromoanilino)-N-[(Z)-furan-2-ylmethylideneamino]acetamide
CID 5404211
4-bromo-N-(furan-2-ylmethylideneamino)-2-hydroxybenzamide
CID 722431
5-bromo-N-(furan-2-ylmethylideneamino)-2-hydroxybenzamide
CID 767297
N-[(Z)-furan-2-ylmethylideneamino]-4-methylbenzamide
CID 5402801
N-[(E)-furan-2-ylmethylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide
CID 6872092
[(E)-furan-2-ylmethylideneamino]carbamic acid
CID 23219991
N-(4-bromophenyl)-2-[2-(furan-2-ylmethylidene)hydrazinyl]acetamide
CID 5151377
5-bromo-N-(furan-2-ylmethylideneamino)pyridine-3-carboxamide
CID 3599810
N-[(Z)-furan-2-ylmethylideneamino]-2-methylbenzamide
CID 5411378
N-(furan-2-ylmethylideneamino)-1H-pyrazole-5-carboxamide
CID 768290

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromoanilino)-N-[(E)-furan-2-ylmethylideneamino]-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-(4-bromoanilino)-N-[(E)-furan-2-ylmethylideneamino]-5-methyltriazole-4-carboxamide (CID 56679718) is 1-(4-bromoanilino)-N-[(E)-furan-2-ylmethylideneamino]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-(4-bromoanilino)-N-[(E)-furan-2-ylmethylideneamino]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-(4-bromoanilino)-N-[(E)-furan-2-ylmethylideneamino]-5-methyltriazole-4-carboxamide is Cc1c(C(=O)N/N=C/c2ccco2)nnn1Nc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromoanilino)-N-[(E)-furan-2-ylmethylideneamino]-5-methyltriazole-4-carboxamide?
The InChIKey is NNFLNMGLCXLVNO-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H13BrN6O2/c1-10-14(15(23)19-17-9-13-3-2-8-24-13)18-21-22(10)20-12-6-4-11(16)5-7-12/h2-9,20H,1H3,(H,19,23)/b17-9+.
What are the key properties of 1-(4-bromoanilino)-N-[(E)-furan-2-ylmethylideneamino]-5-methyltriazole-4-carboxamide?
1-(4-bromoanilino)-N-[(E)-furan-2-ylmethylideneamino]-5-methyltriazole-4-carboxamide has a molecular weight of 389.21 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromoanilino)-N-[(E)-furan-2-ylmethylideneamino]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 56679718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).