5-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]furan-3-carboxylic acid

C17H16N4O4 — CID 146132692

IUPAC5-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]furan-3-carboxylic acid
SMILESCC(c1ccc(-n2cncn2)cc1)N(C)C(=O)c1cc(C(=O)O)co1
InChIInChI=1S/C17H16N4O4/c1-11(12-3-5-14(6-4-12)21-10-18-9-19-21)20(2)16(22)15-7-13(8-25-15)17(23)24/h3-11H,1-2H3,(H,23,24)
InChIKeyFRWAXKZKSHBXBJ-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.39
Rot. Bonds5

About 5-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]furan-3-carboxylic acid

5-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]furan-3-carboxylic acid (PubChem CID 146132692) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is 5-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]furan-3-carboxylic acid
PubChem CID146132692
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC Name5-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]furan-3-carboxylic acid
SMILESCC(c1ccc(-n2cncn2)cc1)N(C)C(=O)c1cc(C(=O)O)co1
InChIInChI=1S/C17H16N4O4/c1-11(12-3-5-14(6-4-12)21-10-18-9-19-21)20(2)16(22)15-7-13(8-25-15)17(23)24/h3-11H,1-2H3,(H,23,24)
InChIKeyFRWAXKZKSHBXBJ-UHFFFAOYSA-N
XLogP2.39
TPSA101.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N,3-dimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,2-oxazole-5-carboxamide
CID 51207161
3,5-difluoro-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9471095
N,4-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9470834
N,2,5-trimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]furan-3-carboxamide
CID 78808654
4-N-methyl-4-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzene-1,4-dicarboxamide
CID 46613787
3-(dimethylamino)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 33184027
N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3-(trifluoromethyl)benzamide
CID 8820388
N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrazine-2-carboxamide
CID 51201655
methyl 4-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]benzoate
CID 9471114
N-[4-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]phenyl]furan-2-carboxamide
CID 55389588
N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-(trifluoromethoxy)benzamide
CID 9471169
N-methyl-4-phenoxy-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 55383558

Frequently Asked Questions

What is the IUPAC name of 5-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]furan-3-carboxylic acid?
The IUPAC name of 5-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]furan-3-carboxylic acid (CID 146132692) is 5-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]furan-3-carboxylic acid is CC(c1ccc(-n2cncn2)cc1)N(C)C(=O)c1cc(C(=O)O)co1.
What is the InChIKey of 5-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]furan-3-carboxylic acid?
The InChIKey is FRWAXKZKSHBXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4/c1-11(12-3-5-14(6-4-12)21-10-18-9-19-21)20(2)16(22)15-7-13(8-25-15)17(23)24/h3-11H,1-2H3,(H,23,24).
What are the key properties of 5-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]furan-3-carboxylic acid?
5-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]furan-3-carboxylic acid has a molecular weight of 340.34 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]furan-3-carboxylic acid is sourced from PubChem (CID 146132692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).