5-methyl-N-[4-[4-(1,2,4-triazol-1-yl)butanoylamino]phenyl]furan-2-carboxamide

C18H19N5O3 — CID 50957482

IUPAC5-methyl-N-[4-[4-(1,2,4-triazol-1-yl)butanoylamino]phenyl]furan-2-carboxamide
SMILESCc1ccc(C(=O)Nc2ccc(NC(=O)CCCn3cncn3)cc2)o1
InChIInChI=1S/C18H19N5O3/c1-13-4-9-16(26-13)18(25)22-15-7-5-14(6-8-15)21-17(24)3-2-10-23-12-19-11-20-23/h4-9,11-12H,2-3,10H2,1H3,(H,21,24)(H,22,25)
InChIKeyXTLUAPUHMRMDRH-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.85
Rot. Bonds7

About 5-methyl-N-[4-[4-(1,2,4-triazol-1-yl)butanoylamino]phenyl]furan-2-carboxamide

5-methyl-N-[4-[4-(1,2,4-triazol-1-yl)butanoylamino]phenyl]furan-2-carboxamide (PubChem CID 50957482) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is 5-methyl-N-[4-[4-(1,2,4-triazol-1-yl)butanoylamino]phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[4-[4-(1,2,4-triazol-1-yl)butanoylamino]phenyl]furan-2-carboxamide
PubChem CID50957482
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC Name5-methyl-N-[4-[4-(1,2,4-triazol-1-yl)butanoylamino]phenyl]furan-2-carboxamide
SMILESCc1ccc(C(=O)Nc2ccc(NC(=O)CCCn3cncn3)cc2)o1
InChIInChI=1S/C18H19N5O3/c1-13-4-9-16(26-13)18(25)22-15-7-5-14(6-8-15)21-17(24)3-2-10-23-12-19-11-20-23/h4-9,11-12H,2-3,10H2,1H3,(H,21,24)(H,22,25)
InChIKeyXTLUAPUHMRMDRH-UHFFFAOYSA-N
XLogP2.85
TPSA102.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-methyl-2-furamide
CID 24980893
N-[3-(tetrazol-1-yl)phenyl]furan-2-carboxamide
CID 649855
5-methyl-7-(5-methylfuran-2-yl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 667099
N-(5-amino-1-phenyl-1H-1,2,4-triazol-3-yl)furan-2-carboxamide
CID 703016
5-methyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 25163058
N-[[5-[3-(1,2,4-triazol-1-yl)piperidine-1-carbonyl]furan-2-yl]methyl]acetamide
CID 72142962
5-bromo-N-{4-[(1H-1,2,4-triazol-1-yl)methyl]phenyl}furan-2-carboxamide
CID 30873227
5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-N-(4-methoxy-2-methylphenyl)furan-2,5-dicarboxamide
CID 16037029
5-N-[2-(dimethylamino)ethyl]-2-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]furan-2,5-dicarboxamide
CID 58816257
2-N-[(1S)-1-cyclohexylethyl]-5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]furan-2,5-dicarboxamide
CID 58816269
5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-N-methyl-2-N-(1-methylpiperidin-4-yl)furan-2,5-dicarboxamide
CID 58816277
2-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-5-N-(1-methylpiperidin-4-yl)furan-2,5-dicarboxamide
CID 58816297

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[4-[4-(1,2,4-triazol-1-yl)butanoylamino]phenyl]furan-2-carboxamide?
The IUPAC name of 5-methyl-N-[4-[4-(1,2,4-triazol-1-yl)butanoylamino]phenyl]furan-2-carboxamide (CID 50957482) is 5-methyl-N-[4-[4-(1,2,4-triazol-1-yl)butanoylamino]phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-methyl-N-[4-[4-(1,2,4-triazol-1-yl)butanoylamino]phenyl]furan-2-carboxamide?
The canonical SMILES for 5-methyl-N-[4-[4-(1,2,4-triazol-1-yl)butanoylamino]phenyl]furan-2-carboxamide is Cc1ccc(C(=O)Nc2ccc(NC(=O)CCCn3cncn3)cc2)o1.
What is the InChIKey of 5-methyl-N-[4-[4-(1,2,4-triazol-1-yl)butanoylamino]phenyl]furan-2-carboxamide?
The InChIKey is XTLUAPUHMRMDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3/c1-13-4-9-16(26-13)18(25)22-15-7-5-14(6-8-15)21-17(24)3-2-10-23-12-19-11-20-23/h4-9,11-12H,2-3,10H2,1H3,(H,21,24)(H,22,25).
What are the key properties of 5-methyl-N-[4-[4-(1,2,4-triazol-1-yl)butanoylamino]phenyl]furan-2-carboxamide?
5-methyl-N-[4-[4-(1,2,4-triazol-1-yl)butanoylamino]phenyl]furan-2-carboxamide has a molecular weight of 353.38 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[4-[4-(1,2,4-triazol-1-yl)butanoylamino]phenyl]furan-2-carboxamide is sourced from PubChem (CID 50957482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).