1-[2-(3-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid

C14H18N4O2 — CID 103236551

IUPAC1-[2-(3-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid
SMILESCC(C)c1cccc(NCCn2cc(C(=O)O)nn2)c1
InChIInChI=1S/C14H18N4O2/c1-10(2)11-4-3-5-12(8-11)15-6-7-18-9-13(14(19)20)16-17-18/h3-5,8-10,15H,6-7H2,1-2H3,(H,19,20)
InChIKeyFNLOJRZMHUVPSZ-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.21
Rot. Bonds6

About 1-[2-(3-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid

1-[2-(3-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid (PubChem CID 103236551) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 1-[2-(3-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid
PubChem CID103236551
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name1-[2-(3-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid
SMILESCC(C)c1cccc(NCCn2cc(C(=O)O)nn2)c1
InChIInChI=1S/C14H18N4O2/c1-10(2)11-4-3-5-12(8-11)15-6-7-18-9-13(14(19)20)16-17-18/h3-5,8-10,15H,6-7H2,1-2H3,(H,19,20)
InChIKeyFNLOJRZMHUVPSZ-UHFFFAOYSA-N
XLogP2.21
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid
CID 103233333
1-[2-(3-acetamidoanilino)ethyl]triazole-4-carboxylic acid
CID 103233895
1-[2-(3-ethylanilino)ethyl]triazole-4-carboxylic acid
CID 103236120
1-[2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethyl]triazole-4-carboxylic acid
CID 103258044
1-[2-(3,5-dichloro-4-fluoroanilino)ethyl]triazole-4-carboxylic acid
CID 107575633
1-[2-(3-phenylbutylamino)ethyl]triazole-4-carboxylic acid
CID 103250697
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)ethyl]triazole-4-carboxylic acid
CID 103233825
1-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]triazole-4-carboxylic acid
CID 43516929
1-[2-[[1-(methylamino)-1-oxopropan-2-yl]amino]ethyl]triazole-4-carboxylic acid
CID 103246248
1-[2-[(6-ethoxy-3-pyridinyl)amino]ethyl]triazole-4-carboxylic acid
CID 103257266
1-[2-(2-carbamoyl-3-fluoroanilino)ethyl]triazole-4-carboxylic acid
CID 79516629
6-[(3-propan-2-ylanilino)methyl]pyridine-2-carboxylic acid
CID 106904433

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(3-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid (CID 103236551) is 1-[2-(3-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(3-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(3-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid is CC(C)c1cccc(NCCn2cc(C(=O)O)nn2)c1.
What is the InChIKey of 1-[2-(3-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid?
The InChIKey is FNLOJRZMHUVPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-10(2)11-4-3-5-12(8-11)15-6-7-18-9-13(14(19)20)16-17-18/h3-5,8-10,15H,6-7H2,1-2H3,(H,19,20).
What are the key properties of 1-[2-(3-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid?
1-[2-(3-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103236551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).