1-[4-(ethylcarbamoyl)-2-pent-4-enoxyphenyl]-N-phenylmethoxytriazole-4-carboxamide

C24H27N5O4 — CID 87800049

IUPAC1-[4-(ethylcarbamoyl)-2-pent-4-enoxyphenyl]-N-phenylmethoxytriazole-4-carboxamide
SMILESC=CCCCOc1cc(C(=O)NCC)ccc1-n1cc(C(=O)NOCc2ccccc2)nn1
InChIInChI=1S/C24H27N5O4/c1-3-5-9-14-32-22-15-19(23(30)25-4-2)12-13-21(22)29-16-20(26-28-29)24(31)27-33-17-18-10-7-6-8-11-18/h3,6-8,10-13,15-16H,1,4-5,9,14,17H2,2H3,(H,25,30)(H,27,31)
InChIKeyWCABLRLEOTURMX-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.22
Rot. Bonds12

About 1-[4-(ethylcarbamoyl)-2-pent-4-enoxyphenyl]-N-phenylmethoxytriazole-4-carboxamide

1-[4-(ethylcarbamoyl)-2-pent-4-enoxyphenyl]-N-phenylmethoxytriazole-4-carboxamide (PubChem CID 87800049) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is 1-[4-(ethylcarbamoyl)-2-pent-4-enoxyphenyl]-N-phenylmethoxytriazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(ethylcarbamoyl)-2-pent-4-enoxyphenyl]-N-phenylmethoxytriazole-4-carboxamide
PubChem CID87800049
Molecular FormulaC24H27N5O4
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC Name1-[4-(ethylcarbamoyl)-2-pent-4-enoxyphenyl]-N-phenylmethoxytriazole-4-carboxamide
SMILESC=CCCCOc1cc(C(=O)NCC)ccc1-n1cc(C(=O)NOCc2ccccc2)nn1
InChIInChI=1S/C24H27N5O4/c1-3-5-9-14-32-22-15-19(23(30)25-4-2)12-13-21(22)29-16-20(26-28-29)24(31)27-33-17-18-10-7-6-8-11-18/h3,6-8,10-13,15-16H,1,4-5,9,14,17H2,2H3,(H,25,30)(H,27,31)
InChIKeyWCABLRLEOTURMX-UHFFFAOYSA-N
XLogP3.22
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
1-[4-(ethylcarbamoyl)-2-pent-4-enoxyphenyl]-N-(2-oxoazepan-3-yl)triazole-4-carboxamide
CID 69368869
1-[2-[(2,6-difluorophenyl)methoxy]-4-(ethylcarbamoyl)phenyl]triazole-4-carboxamide
CID 68518230
N-(1-adamantyl)-1-[2-pent-4-enoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide
CID 69369118
1-[4-(ethylcarbamoyl)-2-(6-fluorohexoxy)phenyl]-N-(1-hydroxypropan-2-yl)triazole-4-carboxamide
CID 69369769
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-(thiophen-2-ylmethyl)triazole-4-carboxamide
CID 87800570
1-[4-(ethylcarbamoyl)-2-phenylmethoxyphenyl]-5-methyltriazole-4-carboxylic acid
CID 68515237
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
1-[4-(ethylcarbamoyl)-2-(6-fluorohexoxy)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]triazole-4-carboxamide
CID 69369802
4-hexoxy-3-methoxy-N-phenylmethoxybenzamide
CID 55338649

Frequently Asked Questions

What is the IUPAC name of 1-[4-(ethylcarbamoyl)-2-pent-4-enoxyphenyl]-N-phenylmethoxytriazole-4-carboxamide?
The IUPAC name of 1-[4-(ethylcarbamoyl)-2-pent-4-enoxyphenyl]-N-phenylmethoxytriazole-4-carboxamide (CID 87800049) is 1-[4-(ethylcarbamoyl)-2-pent-4-enoxyphenyl]-N-phenylmethoxytriazole-4-carboxamide.
What is the SMILES notation for 1-[4-(ethylcarbamoyl)-2-pent-4-enoxyphenyl]-N-phenylmethoxytriazole-4-carboxamide?
The canonical SMILES for 1-[4-(ethylcarbamoyl)-2-pent-4-enoxyphenyl]-N-phenylmethoxytriazole-4-carboxamide is C=CCCCOc1cc(C(=O)NCC)ccc1-n1cc(C(=O)NOCc2ccccc2)nn1.
What is the InChIKey of 1-[4-(ethylcarbamoyl)-2-pent-4-enoxyphenyl]-N-phenylmethoxytriazole-4-carboxamide?
The InChIKey is WCABLRLEOTURMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4/c1-3-5-9-14-32-22-15-19(23(30)25-4-2)12-13-21(22)29-16-20(26-28-29)24(31)27-33-17-18-10-7-6-8-11-18/h3,6-8,10-13,15-16H,1,4-5,9,14,17H2,2H3,(H,25,30)(H,27,31).
What are the key properties of 1-[4-(ethylcarbamoyl)-2-pent-4-enoxyphenyl]-N-phenylmethoxytriazole-4-carboxamide?
1-[4-(ethylcarbamoyl)-2-pent-4-enoxyphenyl]-N-phenylmethoxytriazole-4-carboxamide has a molecular weight of 449.51 g/mol, XLogP of 3.22, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(ethylcarbamoyl)-2-pent-4-enoxyphenyl]-N-phenylmethoxytriazole-4-carboxamide is sourced from PubChem (CID 87800049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).