N-(2-acetamidoethyl)-1-methyltriazole-4-carboxamide

C8H13N5O2 — CID 110691590

IUPACN-(2-acetamidoethyl)-1-methyltriazole-4-carboxamide
SMILESCC(=O)NCCNC(=O)c1cn(C)nn1
InChIInChI=1S/C8H13N5O2/c1-6(14)9-3-4-10-8(15)7-5-13(2)12-11-7/h5H,3-4H2,1-2H3,(H,9,14)(H,10,15)
InChIKeyGWYIUNOVOFPCDR-UHFFFAOYSA-N
MW211.22 g/mol
LogP-1.32
Rot. Bonds4

About N-(2-acetamidoethyl)-1-methyltriazole-4-carboxamide

N-(2-acetamidoethyl)-1-methyltriazole-4-carboxamide (PubChem CID 110691590) has the molecular formula C8H13N5O2 and a molecular weight of 211.22 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-1-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-1-methyltriazole-4-carboxamide
PubChem CID110691590
Molecular FormulaC8H13N5O2
Molecular Weight211.22 g/mol
Exact Mass211.11
IUPAC NameN-(2-acetamidoethyl)-1-methyltriazole-4-carboxamide
SMILESCC(=O)NCCNC(=O)c1cn(C)nn1
InChIInChI=1S/C8H13N5O2/c1-6(14)9-3-4-10-8(15)7-5-13(2)12-11-7/h5H,3-4H2,1-2H3,(H,9,14)(H,10,15)
InChIKeyGWYIUNOVOFPCDR-UHFFFAOYSA-N
XLogP-1.32
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 5-1.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(1-methyltriazole-4-carbonyl)amino]butanoate
CID 110461887
N-(2-acetamidoethyl)-1-benzyltriazole-4-carboxamide
CID 35052567
1-methyl-N-(2-thiophen-2-ylethyl)triazole-4-carboxamide
CID 45497207
N-(4-bromo-3,3-dimethylbutyl)-1-methyltriazole-4-carboxamide
CID 164663050
1-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]triazole-4-carboxamide
CID 110461892
1-methyl-N-(2-piperidin-4-ylethyl)triazole-4-carboxamide
CID 90238996
N-[2-(3-hydroxyphenyl)ethyl]-1-methyltriazole-4-carboxamide
CID 110482144
1-methyl-N-[2-(2-methylsulfanylphenyl)ethyl]triazole-4-carboxamide
CID 110482116
N-[2-(4-fluorophenoxy)ethyl]-1-methyltriazole-4-carboxamide
CID 45497185
N-(2-acetamidoethyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 63283255
N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-1-methyltriazole-4-carboxamide
CID 122293636
N-[2-(1H-indol-3-yl)ethyl]-1-methyltriazole-4-carboxamide
CID 45497188

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-1-methyltriazole-4-carboxamide?
The IUPAC name of N-(2-acetamidoethyl)-1-methyltriazole-4-carboxamide (CID 110691590) is N-(2-acetamidoethyl)-1-methyltriazole-4-carboxamide.
What is the SMILES notation for N-(2-acetamidoethyl)-1-methyltriazole-4-carboxamide?
The canonical SMILES for N-(2-acetamidoethyl)-1-methyltriazole-4-carboxamide is CC(=O)NCCNC(=O)c1cn(C)nn1.
What is the InChIKey of N-(2-acetamidoethyl)-1-methyltriazole-4-carboxamide?
The InChIKey is GWYIUNOVOFPCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O2/c1-6(14)9-3-4-10-8(15)7-5-13(2)12-11-7/h5H,3-4H2,1-2H3,(H,9,14)(H,10,15).
What are the key properties of N-(2-acetamidoethyl)-1-methyltriazole-4-carboxamide?
N-(2-acetamidoethyl)-1-methyltriazole-4-carboxamide has a molecular weight of 211.22 g/mol, XLogP of -1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-1-methyltriazole-4-carboxamide is sourced from PubChem (CID 110691590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).