1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide

C21H24FN5O4S — CID 87800570

IUPAC1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide
SMILESCCNC(=O)c1ccc(-n2cc(C(=O)NCc3cccs3)nn2)c(OCCOCCF)c1
InChIInChI=1S/C21H24FN5O4S/c1-2-23-20(28)15-5-6-18(19(12-15)31-10-9-30-8-7-22)27-14-17(25-26-27)21(29)24-13-16-4-3-11-32-16/h3-6,11-12,14H,2,7-10,13H2,1H3,(H,23,28)(H,24,29)
InChIKeyBNYOAUHZDWGBKZ-UHFFFAOYSA-N
MW461.52 g/mol
LogP2.37
Rot. Bonds12

About 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide

1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide (PubChem CID 87800570) has the molecular formula C21H24FN5O4S and a molecular weight of 461.52 g/mol. Its IUPAC name is 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide
PubChem CID87800570
Molecular FormulaC21H24FN5O4S
Molecular Weight461.52 g/mol
Exact Mass461.15
IUPAC Name1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide
SMILESCCNC(=O)c1ccc(-n2cc(C(=O)NCc3cccs3)nn2)c(OCCOCCF)c1
InChIInChI=1S/C21H24FN5O4S/c1-2-23-20(28)15-5-6-18(19(12-15)31-10-9-30-8-7-22)27-14-17(25-26-27)21(29)24-13-16-4-3-11-32-16/h3-6,11-12,14H,2,7-10,13H2,1H3,(H,23,28)(H,24,29)
InChIKeyBNYOAUHZDWGBKZ-UHFFFAOYSA-N
XLogP2.37
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]triazole-4-carboxamide
CID 87800448
N-[[3-(difluoromethoxy)phenyl]methyl]-1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]triazole-4-carboxamide
CID 87800032
1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 87800807
1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[(1-methylbenzotriazol-5-yl)methyl]triazole-4-carboxamide
CID 87800280
N-[(2,6-difluorophenyl)methyl]-1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide
CID 87799992
1-[2-[2-(2-fluoroethoxy)ethoxy]-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-N-[(5-methylpyrazin-2-yl)methyl]triazole-4-carboxamide
CID 87800170
N-[2-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]-1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]triazole-4-carboxamide
CID 87800708
1-[4-(ethylcarbamoyl)-2-(6-fluorohexoxy)phenyl]-N-(1-hydroxypropan-2-yl)triazole-4-carboxamide
CID 69369769
1-[4-(ethylcarbamoyl)-2-(6-fluorohexoxy)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]triazole-4-carboxamide
CID 69369802
1-[2-[(2,6-difluorophenyl)methoxy]-4-(ethylcarbamoyl)phenyl]triazole-4-carboxamide
CID 68518230
3-ethoxy-4-methoxy-N-(thiophen-2-ylmethyl)benzamide
CID 39045573
1-[4-(ethylcarbamoyl)-2-pent-4-enoxyphenyl]-N-phenylmethoxytriazole-4-carboxamide
CID 87800049

Frequently Asked Questions

What is the IUPAC name of 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide?
The IUPAC name of 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide (CID 87800570) is 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide is CCNC(=O)c1ccc(-n2cc(C(=O)NCc3cccs3)nn2)c(OCCOCCF)c1.
What is the InChIKey of 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide?
The InChIKey is BNYOAUHZDWGBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O4S/c1-2-23-20(28)15-5-6-18(19(12-15)31-10-9-30-8-7-22)27-14-17(25-26-27)21(29)24-13-16-4-3-11-32-16/h3-6,11-12,14H,2,7-10,13H2,1H3,(H,23,28)(H,24,29).
What are the key properties of 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide?
1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide has a molecular weight of 461.52 g/mol, XLogP of 2.37, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 87800570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).