2-[4-[(4-propan-2-ylphenyl)carbamoyl]triazol-1-yl]acetic acid

C14H16N4O3 — CID 66288941

IUPAC2-[4-[(4-propan-2-ylphenyl)carbamoyl]triazol-1-yl]acetic acid
SMILESCC(C)c1ccc(NC(=O)c2cn(CC(=O)O)nn2)cc1
InChIInChI=1S/C14H16N4O3/c1-9(2)10-3-5-11(6-4-10)15-14(21)12-7-18(17-16-12)8-13(19)20/h3-7,9H,8H2,1-2H3,(H,15,21)(H,19,20)
InChIKeyJNWISYWHQIXBBA-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.74
Rot. Bonds5

About 2-[4-[(4-propan-2-ylphenyl)carbamoyl]triazol-1-yl]acetic acid

2-[4-[(4-propan-2-ylphenyl)carbamoyl]triazol-1-yl]acetic acid (PubChem CID 66288941) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 2-[4-[(4-propan-2-ylphenyl)carbamoyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-propan-2-ylphenyl)carbamoyl]triazol-1-yl]acetic acid
PubChem CID66288941
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name2-[4-[(4-propan-2-ylphenyl)carbamoyl]triazol-1-yl]acetic acid
SMILESCC(C)c1ccc(NC(=O)c2cn(CC(=O)O)nn2)cc1
InChIInChI=1S/C14H16N4O3/c1-9(2)10-3-5-11(6-4-10)15-14(21)12-7-18(17-16-12)8-13(19)20/h3-7,9H,8H2,1-2H3,(H,15,21)(H,19,20)
InChIKeyJNWISYWHQIXBBA-UHFFFAOYSA-N
XLogP1.74
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(4-cyanophenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66291029
2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288769
2-[4-[(3-ethylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288947
2-[4-[(2-chlorophenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66290398
2-[4-[(4-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]triazol-1-yl]acetic acid
CID 66289591
2-[4-[(5-chloro-2-methylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66289358
2-[4-(5-methylhexan-2-ylcarbamoyl)triazol-1-yl]acetic acid
CID 66288776
1-[2-(4-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid
CID 103233333
2-[4-[(5-chloro-2-fluorophenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288119
2-[4-[[3-(methoxymethyl)phenyl]carbamoyl]triazol-1-yl]acetic acid
CID 66290006
2-[4-[(3-methyl-1,2-oxazol-5-yl)carbamoyl]triazol-1-yl]acetic acid
CID 66289567
2-[4-(pyridazin-3-ylcarbamoyl)triazol-1-yl]acetic acid
CID 116787428

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-propan-2-ylphenyl)carbamoyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(4-propan-2-ylphenyl)carbamoyl]triazol-1-yl]acetic acid (CID 66288941) is 2-[4-[(4-propan-2-ylphenyl)carbamoyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(4-propan-2-ylphenyl)carbamoyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(4-propan-2-ylphenyl)carbamoyl]triazol-1-yl]acetic acid is CC(C)c1ccc(NC(=O)c2cn(CC(=O)O)nn2)cc1.
What is the InChIKey of 2-[4-[(4-propan-2-ylphenyl)carbamoyl]triazol-1-yl]acetic acid?
The InChIKey is JNWISYWHQIXBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-9(2)10-3-5-11(6-4-10)15-14(21)12-7-18(17-16-12)8-13(19)20/h3-7,9H,8H2,1-2H3,(H,15,21)(H,19,20).
What are the key properties of 2-[4-[(4-propan-2-ylphenyl)carbamoyl]triazol-1-yl]acetic acid?
2-[4-[(4-propan-2-ylphenyl)carbamoyl]triazol-1-yl]acetic acid has a molecular weight of 288.31 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-propan-2-ylphenyl)carbamoyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 66288941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).