2-[4-[[5-(2-phenylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid

C27H25N3O3 — CID 19750599

IUPAC2-[4-[[5-(2-phenylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
SMILESCCCn1nc(C(=O)Cc2ccccc2)nc1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C27H25N3O3/c1-2-16-30-25(28-26(29-30)24(31)17-19-8-4-3-5-9-19)18-20-12-14-21(15-13-20)22-10-6-7-11-23(22)27(32)33/h3-15H,2,16-18H2,1H3,(H,32,33)
InChIKeyICCAKEQMRWNEEX-UHFFFAOYSA-N
MW439.52 g/mol
LogP5.07
Rot. Bonds9

About 2-[4-[[5-(2-phenylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid

2-[4-[[5-(2-phenylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid (PubChem CID 19750599) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is 2-[4-[[5-(2-phenylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-(2-phenylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
PubChem CID19750599
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name2-[4-[[5-(2-phenylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
SMILESCCCn1nc(C(=O)Cc2ccccc2)nc1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C27H25N3O3/c1-2-16-30-25(28-26(29-30)24(31)17-19-8-4-3-5-9-19)18-20-12-14-21(15-13-20)22-10-6-7-11-23(22)27(32)33/h3-15H,2,16-18H2,1H3,(H,32,33)
InChIKeyICCAKEQMRWNEEX-UHFFFAOYSA-N
XLogP5.07
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[5-(2-phenylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid with MolForge

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Related Compounds

2-[4-[(2-hexyl-5-propanoyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid
CID 19750776
2-[5-[[2-butyl-5-(2-phenylacetyl)-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid
CID 18701227
2-[4-[[5-[(1-carboxy-3-phenylpropan-2-yl)carbamoyl]-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 44625483
2-[4-[[2-(2-methylpropyl)-5-pentanoyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750337
2-[4-[[5-(1-phenylethyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19749837
2-[6-[(5-pentanoyl-2-pentyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid
CID 18700846
2-[4-[[5-(2-methylpropyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19749765
4-[4-[(5-phenyl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid
CID 18700848
3-[4-[(5-butanoyl-2-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-4-carboxylic acid
CID 18701404
3-[4-[(2-butyl-5-pentanoyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-4-carboxylic acid
CID 18701281
4-[4-[(2-pentyl-5-propanoyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid
CID 18701336
1-[1-pentyl-5-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone
CID 18700583

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(2-phenylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-(2-phenylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid (CID 19750599) is 2-[4-[[5-(2-phenylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-(2-phenylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-(2-phenylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid is CCCn1nc(C(=O)Cc2ccccc2)nc1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[5-(2-phenylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?
The InChIKey is ICCAKEQMRWNEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-2-16-30-25(28-26(29-30)24(31)17-19-8-4-3-5-9-19)18-20-12-14-21(15-13-20)22-10-6-7-11-23(22)27(32)33/h3-15H,2,16-18H2,1H3,(H,32,33).
What are the key properties of 2-[4-[[5-(2-phenylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-(2-phenylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid has a molecular weight of 439.52 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(2-phenylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 19750599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).