1-[2-oxo-2-[(2,2,3,3-tetramethylcyclopropyl)amino]ethyl]triazole-4-carboxylic acid

C12H18N4O3 — CID 79357071

IUPAC1-[2-oxo-2-[(2,2,3,3-tetramethylcyclopropyl)amino]ethyl]triazole-4-carboxylic acid
SMILESCC1(C)C(NC(=O)Cn2cc(C(=O)O)nn2)C1(C)C
InChIInChI=1S/C12H18N4O3/c1-11(2)10(12(11,3)4)13-8(17)6-16-5-7(9(18)19)14-15-16/h5,10H,6H2,1-4H3,(H,13,17)(H,18,19)
InChIKeyKAISDCGLOAYORP-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.53
Rot. Bonds4

About 1-[2-oxo-2-[(2,2,3,3-tetramethylcyclopropyl)amino]ethyl]triazole-4-carboxylic acid

1-[2-oxo-2-[(2,2,3,3-tetramethylcyclopropyl)amino]ethyl]triazole-4-carboxylic acid (PubChem CID 79357071) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-[2-oxo-2-[(2,2,3,3-tetramethylcyclopropyl)amino]ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-2-[(2,2,3,3-tetramethylcyclopropyl)amino]ethyl]triazole-4-carboxylic acid
PubChem CID79357071
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name1-[2-oxo-2-[(2,2,3,3-tetramethylcyclopropyl)amino]ethyl]triazole-4-carboxylic acid
SMILESCC1(C)C(NC(=O)Cn2cc(C(=O)O)nn2)C1(C)C
InChIInChI=1S/C12H18N4O3/c1-11(2)10(12(11,3)4)13-8(17)6-16-5-7(9(18)19)14-15-16/h5,10H,6H2,1-4H3,(H,13,17)(H,18,19)
InChIKeyKAISDCGLOAYORP-UHFFFAOYSA-N
XLogP0.53
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(cyclohexylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 55134032
1-[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289546
1-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66288901
1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 66288085
1-[2-[(1,1-dioxothian-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66291012
1-[2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]ethyl]triazole-4-carboxylic acid
CID 103256339
1-[2-oxo-2-(pyridin-4-ylamino)ethyl]triazole-4-carboxylic acid
CID 66288893
1-[2-[(3-methylcyclopentyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 107414892
1-[2-[(1-ethylpyrazol-4-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66287862
1-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]triazole-4-carboxylic acid
CID 62060883
1-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66288508
1-[2-(4-methylsulfinylbutan-2-ylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 113493695

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-[(2,2,3,3-tetramethylcyclopropyl)amino]ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-oxo-2-[(2,2,3,3-tetramethylcyclopropyl)amino]ethyl]triazole-4-carboxylic acid (CID 79357071) is 1-[2-oxo-2-[(2,2,3,3-tetramethylcyclopropyl)amino]ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-oxo-2-[(2,2,3,3-tetramethylcyclopropyl)amino]ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-oxo-2-[(2,2,3,3-tetramethylcyclopropyl)amino]ethyl]triazole-4-carboxylic acid is CC1(C)C(NC(=O)Cn2cc(C(=O)O)nn2)C1(C)C.
What is the InChIKey of 1-[2-oxo-2-[(2,2,3,3-tetramethylcyclopropyl)amino]ethyl]triazole-4-carboxylic acid?
The InChIKey is KAISDCGLOAYORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-11(2)10(12(11,3)4)13-8(17)6-16-5-7(9(18)19)14-15-16/h5,10H,6H2,1-4H3,(H,13,17)(H,18,19).
What are the key properties of 1-[2-oxo-2-[(2,2,3,3-tetramethylcyclopropyl)amino]ethyl]triazole-4-carboxylic acid?
1-[2-oxo-2-[(2,2,3,3-tetramethylcyclopropyl)amino]ethyl]triazole-4-carboxylic acid has a molecular weight of 266.30 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-[(2,2,3,3-tetramethylcyclopropyl)amino]ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 79357071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).