1-[2-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-2-oxoethyl]triazole-4-carboxylic acid

C12H19N5O4 — CID 66288710

IUPAC1-[2-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESCCC(C)NC(=O)CCNC(=O)Cn1cc(C(=O)O)nn1
InChIInChI=1S/C12H19N5O4/c1-3-8(2)14-10(18)4-5-13-11(19)7-17-6-9(12(20)21)15-16-17/h6,8H,3-5,7H2,1-2H3,(H,13,19)(H,14,18)(H,20,21)
InChIKeyTYBZKJQHNYUHFF-UHFFFAOYSA-N
MW297.31 g/mol
LogP-0.60
Rot. Bonds8

About 1-[2-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-2-oxoethyl]triazole-4-carboxylic acid

1-[2-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 66288710) has the molecular formula C12H19N5O4 and a molecular weight of 297.31 g/mol. Its IUPAC name is 1-[2-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID66288710
Molecular FormulaC12H19N5O4
Molecular Weight297.31 g/mol
Exact Mass297.14
IUPAC Name1-[2-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESCCC(C)NC(=O)CCNC(=O)Cn1cc(C(=O)O)nn1
InChIInChI=1S/C12H19N5O4/c1-3-8(2)14-10(18)4-5-13-11(19)7-17-6-9(12(20)21)15-16-17/h6,8H,3-5,7H2,1-2H3,(H,13,19)(H,14,18)(H,20,21)
InChIKeyTYBZKJQHNYUHFF-UHFFFAOYSA-N
XLogP-0.60
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[2-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-2-oxoethyl]triazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[3-(propan-2-ylamino)propanoylamino]ethyl]triazole-4-carboxylic acid
CID 107500250
1-[2-(4-methylsulfinylbutan-2-ylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 113493695
2-[1-[2-(butan-2-ylamino)-2-oxoethyl]triazol-4-yl]acetic acid
CID 107461255
1-[2-oxo-2-(2-sulfamoylethylamino)ethyl]triazole-4-carboxylic acid
CID 66288282
1-(azetidin-3-yl)-N-[3-(butan-2-ylamino)-3-oxopropyl]triazole-4-carboxamide
CID 79319330
1-[2-[[2-(propan-2-ylamino)acetyl]amino]ethyl]triazole-4-carboxylic acid
CID 107500149
1-[2-(pentan-3-ylamino)ethyl]triazole-4-carboxylic acid
CID 103231103
1-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66288508
1-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]triazole-4-carboxylic acid
CID 66290153
1-[2-[(4-amino-3-methylbutanoyl)amino]ethyl]triazole-4-carboxylic acid
CID 107500135
methyl 1-[2-oxo-2-(propylamino)ethyl]triazole-4-carboxylate
CID 103642831
1-(2-methylbutyl)triazole-4-carboxylic acid
CID 62103315

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-2-oxoethyl]triazole-4-carboxylic acid (CID 66288710) is 1-[2-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-2-oxoethyl]triazole-4-carboxylic acid is CCC(C)NC(=O)CCNC(=O)Cn1cc(C(=O)O)nn1.
What is the InChIKey of 1-[2-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is TYBZKJQHNYUHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O4/c1-3-8(2)14-10(18)4-5-13-11(19)7-17-6-9(12(20)21)15-16-17/h6,8H,3-5,7H2,1-2H3,(H,13,19)(H,14,18)(H,20,21).
What are the key properties of 1-[2-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-2-oxoethyl]triazole-4-carboxylic acid?
1-[2-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 297.31 g/mol, XLogP of -0.60, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 66288710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).