1-(2,2-diethoxyethyl)-N-(2-phenylethyl)triazole-4-carboxamide

C17H24N4O3 — CID 47089082

IUPAC1-(2,2-diethoxyethyl)-N-(2-phenylethyl)triazole-4-carboxamide
SMILESCCOC(Cn1cc(C(=O)NCCc2ccccc2)nn1)OCC
InChIInChI=1S/C17H24N4O3/c1-3-23-16(24-4-2)13-21-12-15(19-20-21)17(22)18-11-10-14-8-6-5-7-9-14/h5-9,12,16H,3-4,10-11,13H2,1-2H3,(H,18,22)
InChIKeyVUUMEURJQWWEPQ-UHFFFAOYSA-N
MW332.40 g/mol
LogP1.65
Rot. Bonds10

About 1-(2,2-diethoxyethyl)-N-(2-phenylethyl)triazole-4-carboxamide

1-(2,2-diethoxyethyl)-N-(2-phenylethyl)triazole-4-carboxamide (PubChem CID 47089082) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is 1-(2,2-diethoxyethyl)-N-(2-phenylethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(2,2-diethoxyethyl)-N-(2-phenylethyl)triazole-4-carboxamide
PubChem CID47089082
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Name1-(2,2-diethoxyethyl)-N-(2-phenylethyl)triazole-4-carboxamide
SMILESCCOC(Cn1cc(C(=O)NCCc2ccccc2)nn1)OCC
InChIInChI=1S/C17H24N4O3/c1-3-23-16(24-4-2)13-21-12-15(19-20-21)17(22)18-11-10-14-8-6-5-7-9-14/h5-9,12,16H,3-4,10-11,13H2,1-2H3,(H,18,22)
InChIKeyVUUMEURJQWWEPQ-UHFFFAOYSA-N
XLogP1.65
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-diethoxyethyl)-N-[2-(3-methoxyphenoxy)ethyl]triazole-4-carboxamide
CID 47089114
1-benzyl-N-[2-[4-(difluoromethoxy)phenyl]ethyl]triazole-4-carboxamide
CID 134046082
1-benzyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]triazole-4-carboxamide
CID 24633183
N-(2-acetamidoethyl)-1-benzyltriazole-4-carboxamide
CID 35052567
1-(2,2-diethoxyethyl)-4-phenyltriazole
CID 134693344
2-[4-[2-(2-methylphenyl)ethylcarbamoyl]triazol-1-yl]acetic acid
CID 79756022
S-[4-[[1-(2,2-diethoxyethyl)triazole-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56544141
2-[4-(2-ethoxyethylcarbamoyl)triazol-1-yl]acetic acid
CID 66288954
1-(2,2-diethoxyethyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide
CID 51129702
1-[(2-fluorophenyl)methyl]-N-(2-pyridin-4-ylethyl)triazole-4-carboxamide
CID 42465768
2-[4-[2-(4-chloro-3-methylphenyl)ethylcarbamoyl]triazol-1-yl]acetic acid
CID 167961993
1-benzyl-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)triazole-4-carboxamide
CID 37089479

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diethoxyethyl)-N-(2-phenylethyl)triazole-4-carboxamide?
The IUPAC name of 1-(2,2-diethoxyethyl)-N-(2-phenylethyl)triazole-4-carboxamide (CID 47089082) is 1-(2,2-diethoxyethyl)-N-(2-phenylethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(2,2-diethoxyethyl)-N-(2-phenylethyl)triazole-4-carboxamide?
The canonical SMILES for 1-(2,2-diethoxyethyl)-N-(2-phenylethyl)triazole-4-carboxamide is CCOC(Cn1cc(C(=O)NCCc2ccccc2)nn1)OCC.
What is the InChIKey of 1-(2,2-diethoxyethyl)-N-(2-phenylethyl)triazole-4-carboxamide?
The InChIKey is VUUMEURJQWWEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3/c1-3-23-16(24-4-2)13-21-12-15(19-20-21)17(22)18-11-10-14-8-6-5-7-9-14/h5-9,12,16H,3-4,10-11,13H2,1-2H3,(H,18,22).
What are the key properties of 1-(2,2-diethoxyethyl)-N-(2-phenylethyl)triazole-4-carboxamide?
1-(2,2-diethoxyethyl)-N-(2-phenylethyl)triazole-4-carboxamide has a molecular weight of 332.40 g/mol, XLogP of 1.65, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethoxyethyl)-N-(2-phenylethyl)triazole-4-carboxamide is sourced from PubChem (CID 47089082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).