1-[2-(2-acetamidoethylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid

C10H15N5O4 — CID 55029740

IUPAC1-[2-(2-acetamidoethylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
SMILESCC(=O)NCCNC(=O)Cn1nnc(C(=O)O)c1C
InChIInChI=1S/C10H15N5O4/c1-6-9(10(18)19)13-14-15(6)5-8(17)12-4-3-11-7(2)16/h3-5H2,1-2H3,(H,11,16)(H,12,17)(H,18,19)
InChIKeyMQTMWZRRNRVPAR-UHFFFAOYSA-N
MW269.26 g/mol
LogP-1.46
Rot. Bonds6

About 1-[2-(2-acetamidoethylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid

1-[2-(2-acetamidoethylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid (PubChem CID 55029740) has the molecular formula C10H15N5O4 and a molecular weight of 269.26 g/mol. Its IUPAC name is 1-[2-(2-acetamidoethylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-acetamidoethylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
PubChem CID55029740
Molecular FormulaC10H15N5O4
Molecular Weight269.26 g/mol
Exact Mass269.11
IUPAC Name1-[2-(2-acetamidoethylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
SMILESCC(=O)NCCNC(=O)Cn1nnc(C(=O)O)c1C
InChIInChI=1S/C10H15N5O4/c1-6-9(10(18)19)13-14-15(6)5-8(17)12-4-3-11-7(2)16/h3-5H2,1-2H3,(H,11,16)(H,12,17)(H,18,19)
InChIKeyMQTMWZRRNRVPAR-UHFFFAOYSA-N
XLogP-1.46
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 5-1.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-acetamidoethylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid?
The IUPAC name of 1-[2-(2-acetamidoethylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid (CID 55029740) is 1-[2-(2-acetamidoethylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2-acetamidoethylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(2-acetamidoethylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid is CC(=O)NCCNC(=O)Cn1nnc(C(=O)O)c1C.
What is the InChIKey of 1-[2-(2-acetamidoethylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid?
The InChIKey is MQTMWZRRNRVPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O4/c1-6-9(10(18)19)13-14-15(6)5-8(17)12-4-3-11-7(2)16/h3-5H2,1-2H3,(H,11,16)(H,12,17)(H,18,19).
What are the key properties of 1-[2-(2-acetamidoethylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid?
1-[2-(2-acetamidoethylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid has a molecular weight of 269.26 g/mol, XLogP of -1.46, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-acetamidoethylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 55029740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).