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

C27H27N3O2 — CID 19749837

IUPAC2-[4-[[5-(1-phenylethyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
SMILESCCCn1nc(C(C)c2ccccc2)nc1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C27H27N3O2/c1-3-17-30-25(28-26(29-30)19(2)21-9-5-4-6-10-21)18-20-13-15-22(16-14-20)23-11-7-8-12-24(23)27(31)32/h4-16,19H,3,17-18H2,1-2H3,(H,31,32)
InChIKeyPGRDAGYORRSAQL-UHFFFAOYSA-N
MW425.53 g/mol
LogP5.80
Rot. Bonds8

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

2-[4-[[5-(1-phenylethyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid (PubChem CID 19749837) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is 2-[4-[[5-(1-phenylethyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-(1-phenylethyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
PubChem CID19749837
Molecular FormulaC27H27N3O2
Molecular Weight425.53 g/mol
Exact Mass425.21
IUPAC Name2-[4-[[5-(1-phenylethyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
SMILESCCCn1nc(C(C)c2ccccc2)nc1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C27H27N3O2/c1-3-17-30-25(28-26(29-30)19(2)21-9-5-4-6-10-21)18-20-13-15-22(16-14-20)23-11-7-8-12-24(23)27(31)32/h4-16,19H,3,17-18H2,1-2H3,(H,31,32)
InChIKeyPGRDAGYORRSAQL-UHFFFAOYSA-N
XLogP5.80
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[4-[[5-(2-phenylacetyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750599
3-[4-[(5-propan-2-yl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-4-carboxylic acid
CID 18700517
2-[4-[[5-(2-methylpropyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19749765
2-[4-[[2-(3-methylbutyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750612
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-hexyl-5-propanoyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid
CID 19750776
4-[4-[(5-phenyl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid
CID 18700848
2-[4-[[2-(2-methylpropyl)-5-pentanoyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750337
2-[6-[(5-ethyl-2-propyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid
CID 18701425
2-[4-[[5-methoxy-2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19749930
2-[6-[(5-phenyl-2-propyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid
CID 18700780
2-[4-[[5-(cyclohexylmethyl)-2-hexyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750490

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(1-phenylethyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-(1-phenylethyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid (CID 19749837) is 2-[4-[[5-(1-phenylethyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-(1-phenylethyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-(1-phenylethyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid is CCCn1nc(C(C)c2ccccc2)nc1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[5-(1-phenylethyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?
The InChIKey is PGRDAGYORRSAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2/c1-3-17-30-25(28-26(29-30)19(2)21-9-5-4-6-10-21)18-20-13-15-22(16-14-20)23-11-7-8-12-24(23)27(31)32/h4-16,19H,3,17-18H2,1-2H3,(H,31,32).
What are the key properties of 2-[4-[[5-(1-phenylethyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-(1-phenylethyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid has a molecular weight of 425.53 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(1-phenylethyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 19749837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).