N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-1-(4-fluoroanilino)-5-methyltriazole-4-carboxamide

C15H12BrFN6OS — CID 56659193

IUPACN-[(E)-(5-bromothiophen-2-yl)methylideneamino]-1-(4-fluoroanilino)-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)N/N=C/c2ccc(Br)s2)nnn1Nc1ccc(F)cc1
InChIInChI=1S/C15H12BrFN6OS/c1-9-14(15(24)20-18-8-12-6-7-13(16)25-12)19-22-23(9)21-11-4-2-10(17)3-5-11/h2-8,21H,1H3,(H,20,24)/b18-8+
InChIKeyKFSYOSOKCUTCCX-QGMBQPNBSA-N
MW423.27 g/mol
LogP3.19
Rot. Bonds5

About N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-1-(4-fluoroanilino)-5-methyltriazole-4-carboxamide

N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-1-(4-fluoroanilino)-5-methyltriazole-4-carboxamide (PubChem CID 56659193) has the molecular formula C15H12BrFN6OS and a molecular weight of 423.27 g/mol. Its IUPAC name is N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-1-(4-fluoroanilino)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-(5-bromothiophen-2-yl)methylideneamino]-1-(4-fluoroanilino)-5-methyltriazole-4-carboxamide
PubChem CID56659193
Molecular FormulaC15H12BrFN6OS
Molecular Weight423.27 g/mol
Exact Mass422.00
IUPAC NameN-[(E)-(5-bromothiophen-2-yl)methylideneamino]-1-(4-fluoroanilino)-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)N/N=C/c2ccc(Br)s2)nnn1Nc1ccc(F)cc1
InChIInChI=1S/C15H12BrFN6OS/c1-9-14(15(24)20-18-8-12-6-7-13(16)25-12)19-22-23(9)21-11-4-2-10(17)3-5-11/h2-8,21H,1H3,(H,20,24)/b18-8+
InChIKeyKFSYOSOKCUTCCX-QGMBQPNBSA-N
XLogP3.19
TPSA84.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.27
LogP ≤ 53.19
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
1-(4-bromoanilino)-N-[(E)-furan-2-ylmethylideneamino]-5-methyltriazole-4-carboxamide
CID 56679718
N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]pyridine-4-carboxamide
CID 5404552
N-[(E)-(5-bromothiophen-2-yl)methylideneamino]pyridine-4-carboxamide
CID 6869053
N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-5-methylthiophene-3-carboxamide
CID 6021448
N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 6891319
N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-2-methylfuran-3-carboxamide
CID 5395064
N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-3,5-dimethoxybenzamide
CID 6376855
N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-3-(dimethylamino)benzamide
CID 126003739
4-fluoro-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]benzamide
CID 124854267
tert-butyl N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]carbamate
CID 6391739
N-[(5-bromothiophen-2-yl)methylideneamino]-2-chlorobenzamide
CID 715930

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-1-(4-fluoroanilino)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-1-(4-fluoroanilino)-5-methyltriazole-4-carboxamide (CID 56659193) is N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-1-(4-fluoroanilino)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-1-(4-fluoroanilino)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-1-(4-fluoroanilino)-5-methyltriazole-4-carboxamide is Cc1c(C(=O)N/N=C/c2ccc(Br)s2)nnn1Nc1ccc(F)cc1.
What is the InChIKey of N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-1-(4-fluoroanilino)-5-methyltriazole-4-carboxamide?
The InChIKey is KFSYOSOKCUTCCX-QGMBQPNBSA-N. The full InChI is InChI=1S/C15H12BrFN6OS/c1-9-14(15(24)20-18-8-12-6-7-13(16)25-12)19-22-23(9)21-11-4-2-10(17)3-5-11/h2-8,21H,1H3,(H,20,24)/b18-8+.
What are the key properties of N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-1-(4-fluoroanilino)-5-methyltriazole-4-carboxamide?
N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-1-(4-fluoroanilino)-5-methyltriazole-4-carboxamide has a molecular weight of 423.27 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-1-(4-fluoroanilino)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 56659193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).