1-[2-(butan-2-ylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid

C12H20N4O3 — CID 55029464

IUPAC1-[2-(butan-2-ylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid
SMILESCCC(C)NC(=O)Cn1nnc(C(=O)O)c1C(C)C
InChIInChI=1S/C12H20N4O3/c1-5-8(4)13-9(17)6-16-11(7(2)3)10(12(18)19)14-15-16/h7-8H,5-6H2,1-4H3,(H,13,17)(H,18,19)
InChIKeyOWZRAOONEWCLQX-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.01
Rot. Bonds6

About 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid

1-[2-(butan-2-ylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid (PubChem CID 55029464) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(butan-2-ylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid
PubChem CID55029464
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name1-[2-(butan-2-ylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid
SMILESCCC(C)NC(=O)Cn1nnc(C(=O)O)c1C(C)C
InChIInChI=1S/C12H20N4O3/c1-5-8(4)13-9(17)6-16-11(7(2)3)10(12(18)19)14-15-16/h7-8H,5-6H2,1-4H3,(H,13,17)(H,18,19)
InChIKeyOWZRAOONEWCLQX-UHFFFAOYSA-N
XLogP1.01
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid (CID 55029464) is 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid is CCC(C)NC(=O)Cn1nnc(C(=O)O)c1C(C)C.
What is the InChIKey of 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid?
The InChIKey is OWZRAOONEWCLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-5-8(4)13-9(17)6-16-11(7(2)3)10(12(18)19)14-15-16/h7-8H,5-6H2,1-4H3,(H,13,17)(H,18,19).
What are the key properties of 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid?
1-[2-(butan-2-ylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid has a molecular weight of 268.32 g/mol, XLogP of 1.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 55029464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).