1-[2-(furan-2-ylmethylamino)ethyl]-N-phenyltriazole-4-carboxamide

C16H17N5O2 — CID 118758703

IUPAC1-[2-(furan-2-ylmethylamino)ethyl]-N-phenyltriazole-4-carboxamide
SMILESO=C(Nc1ccccc1)c1cn(CCNCc2ccco2)nn1
InChIInChI=1S/C16H17N5O2/c22-16(18-13-5-2-1-3-6-13)15-12-21(20-19-15)9-8-17-11-14-7-4-10-23-14/h1-7,10,12,17H,8-9,11H2,(H,18,22)
InChIKeyBOLUJGHQTRAMRC-UHFFFAOYSA-N
MW311.35 g/mol
LogP1.91
Rot. Bonds7

About 1-[2-(furan-2-ylmethylamino)ethyl]-N-phenyltriazole-4-carboxamide

1-[2-(furan-2-ylmethylamino)ethyl]-N-phenyltriazole-4-carboxamide (PubChem CID 118758703) has the molecular formula C16H17N5O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is 1-[2-(furan-2-ylmethylamino)ethyl]-N-phenyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-(furan-2-ylmethylamino)ethyl]-N-phenyltriazole-4-carboxamide
PubChem CID118758703
Molecular FormulaC16H17N5O2
Molecular Weight311.35 g/mol
Exact Mass311.14
IUPAC Name1-[2-(furan-2-ylmethylamino)ethyl]-N-phenyltriazole-4-carboxamide
SMILESO=C(Nc1ccccc1)c1cn(CCNCc2ccco2)nn1
InChIInChI=1S/C16H17N5O2/c22-16(18-13-5-2-1-3-6-13)15-12-21(20-19-15)9-8-17-11-14-7-4-10-23-14/h1-7,10,12,17H,8-9,11H2,(H,18,22)
InChIKeyBOLUJGHQTRAMRC-UHFFFAOYSA-N
XLogP1.91
TPSA84.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-[2-(furan-2-yl)ethylamino]ethyl]triazole-4-carboxylic acid
CID 103242144
1-[2-[(4-acetamidophenyl)methylamino]ethyl]-N-(2-methylphenyl)triazole-4-carboxamide
CID 42498754
2-(furan-2-ylmethylamino)-N-phenylpyrimidine-4-carboxamide
CID 109303311
1-[2-(furan-2-ylmethylsulfanyl)ethyl]triazole-4-carbohydrazide
CID 63581379
1-[2-[furan-2-ylmethyl(methyl)amino]ethyl]triazole-4-carbohydrazide
CID 55214989
6-(furan-2-ylmethylamino)-N-phenylpyrimidine-4-carboxamide
CID 109346189
1-N-(furan-2-ylmethyl)-4-N-phenylbenzene-1,4-dicarboxamide
CID 109046573
1-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-N-(2-phenylethyl)triazole-4-carboxamide
CID 26402089
1-[4-(furan-2-ylmethylamino)phenyl]-3-phenylurea
CID 112981834
N-[4-(furan-2-ylmethylcarbamoylamino)phenyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 35336042
1-[6-(furan-2-ylmethylamino)pyridazin-3-yl]-3-phenylurea
CID 113040691
1-anilino-N-phenyltriazole-4-carboxamide
CID 134912356

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-ylmethylamino)ethyl]-N-phenyltriazole-4-carboxamide?
The IUPAC name of 1-[2-(furan-2-ylmethylamino)ethyl]-N-phenyltriazole-4-carboxamide (CID 118758703) is 1-[2-(furan-2-ylmethylamino)ethyl]-N-phenyltriazole-4-carboxamide.
What is the SMILES notation for 1-[2-(furan-2-ylmethylamino)ethyl]-N-phenyltriazole-4-carboxamide?
The canonical SMILES for 1-[2-(furan-2-ylmethylamino)ethyl]-N-phenyltriazole-4-carboxamide is O=C(Nc1ccccc1)c1cn(CCNCc2ccco2)nn1.
What is the InChIKey of 1-[2-(furan-2-ylmethylamino)ethyl]-N-phenyltriazole-4-carboxamide?
The InChIKey is BOLUJGHQTRAMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c22-16(18-13-5-2-1-3-6-13)15-12-21(20-19-15)9-8-17-11-14-7-4-10-23-14/h1-7,10,12,17H,8-9,11H2,(H,18,22).
What are the key properties of 1-[2-(furan-2-ylmethylamino)ethyl]-N-phenyltriazole-4-carboxamide?
1-[2-(furan-2-ylmethylamino)ethyl]-N-phenyltriazole-4-carboxamide has a molecular weight of 311.35 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-ylmethylamino)ethyl]-N-phenyltriazole-4-carboxamide is sourced from PubChem (CID 118758703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).