N-[4-chloro-2-(furan-2-carbonylamino)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide

C22H18ClN5O4 — CID 55933626

IUPACN-[4-chloro-2-(furan-2-carbonylamino)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCOc1cccc(-n2nnc(C(=O)Nc3ccc(Cl)cc3NC(=O)c3ccco3)c2C)c1
InChIInChI=1S/C22H18ClN5O4/c1-13-20(26-27-28(13)15-5-3-6-16(12-15)31-2)22(30)24-17-9-8-14(23)11-18(17)25-21(29)19-7-4-10-32-19/h3-12H,1-2H3,(H,24,30)(H,25,29)
InChIKeyOBDBLUYGWZHAIL-UHFFFAOYSA-N
MW451.87 g/mol
LogP4.34
Rot. Bonds6

About N-[4-chloro-2-(furan-2-carbonylamino)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide

N-[4-chloro-2-(furan-2-carbonylamino)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide (PubChem CID 55933626) has the molecular formula C22H18ClN5O4 and a molecular weight of 451.87 g/mol. Its IUPAC name is N-[4-chloro-2-(furan-2-carbonylamino)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-2-(furan-2-carbonylamino)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
PubChem CID55933626
Molecular FormulaC22H18ClN5O4
Molecular Weight451.87 g/mol
Exact Mass451.10
IUPAC NameN-[4-chloro-2-(furan-2-carbonylamino)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCOc1cccc(-n2nnc(C(=O)Nc3ccc(Cl)cc3NC(=O)c3ccco3)c2C)c1
InChIInChI=1S/C22H18ClN5O4/c1-13-20(26-27-28(13)15-5-3-6-16(12-15)31-2)22(30)24-17-9-8-14(23)11-18(17)25-21(29)19-7-4-10-32-19/h3-12H,1-2H3,(H,24,30)(H,25,29)
InChIKeyOBDBLUYGWZHAIL-UHFFFAOYSA-N
XLogP4.34
TPSA111.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.87
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55807505
N-[4-(furan-2-carbonylamino)-2-(trifluoromethyl)phenyl]-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 112822144
N-[4-fluoro-3-[(2-methylfuran-3-carbonyl)amino]phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55723718
N-(4-ethylphenyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 16648407
1-(3-methoxyphenyl)-5-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]triazole-4-carboxamide
CID 55765879
N-[4-(furan-2-yl)butan-2-yl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55650551
N-(2,3-dimethyl-5-sulfamoylphenyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55678173
1-(3-methoxyphenyl)-5-methyl-N-(3-phenoxyphenyl)triazole-4-carboxamide
CID 55667186
1-(3-chlorophenyl)-N-(3-fluoro-4-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55881177
N-(5-chloro-2-methoxyphenyl)-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 2144859
1-(3-chlorophenyl)-5-methyl-N-(4-methylphenyl)triazole-4-carboxamide
CID 2137572
diethyl 5-[[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]amino]benzene-1,3-dicarboxylate
CID 55666296

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(furan-2-carbonylamino)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-[4-chloro-2-(furan-2-carbonylamino)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide (CID 55933626) is N-[4-chloro-2-(furan-2-carbonylamino)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[4-chloro-2-(furan-2-carbonylamino)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-[4-chloro-2-(furan-2-carbonylamino)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide is COc1cccc(-n2nnc(C(=O)Nc3ccc(Cl)cc3NC(=O)c3ccco3)c2C)c1.
What is the InChIKey of N-[4-chloro-2-(furan-2-carbonylamino)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is OBDBLUYGWZHAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O4/c1-13-20(26-27-28(13)15-5-3-6-16(12-15)31-2)22(30)24-17-9-8-14(23)11-18(17)25-21(29)19-7-4-10-32-19/h3-12H,1-2H3,(H,24,30)(H,25,29).
What are the key properties of N-[4-chloro-2-(furan-2-carbonylamino)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide?
N-[4-chloro-2-(furan-2-carbonylamino)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 451.87 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(furan-2-carbonylamino)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 55933626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).