3-[3-(1,1-dimethoxypentyl)-5-pentyl-1,2,4-triazol-1-yl]-2-methyl-6-phenylbenzoic acid

C28H37N3O4 — CID 139835004

IUPAC3-[3-(1,1-dimethoxypentyl)-5-pentyl-1,2,4-triazol-1-yl]-2-methyl-6-phenylbenzoic acid
SMILESCCCCCc1nc(C(CCCC)(OC)OC)nn1-c1ccc(-c2ccccc2)c(C(=O)O)c1C
InChIInChI=1S/C28H37N3O4/c1-6-8-11-16-24-29-27(28(34-4,35-5)19-9-7-2)30-31(24)23-18-17-22(21-14-12-10-13-15-21)25(20(23)3)26(32)33/h10,12-15,17-18H,6-9,11,16,19H2,1-5H3,(H,32,33)
InChIKeyNXAQFFIGJVCKEB-UHFFFAOYSA-N
MW479.62 g/mol
LogP6.31
Rot. Bonds13

About 3-[3-(1,1-dimethoxypentyl)-5-pentyl-1,2,4-triazol-1-yl]-2-methyl-6-phenylbenzoic acid

3-[3-(1,1-dimethoxypentyl)-5-pentyl-1,2,4-triazol-1-yl]-2-methyl-6-phenylbenzoic acid (PubChem CID 139835004) has the molecular formula C28H37N3O4 and a molecular weight of 479.62 g/mol. Its IUPAC name is 3-[3-(1,1-dimethoxypentyl)-5-pentyl-1,2,4-triazol-1-yl]-2-methyl-6-phenylbenzoic acid.

Molecular Properties

Compound Name3-[3-(1,1-dimethoxypentyl)-5-pentyl-1,2,4-triazol-1-yl]-2-methyl-6-phenylbenzoic acid
PubChem CID139835004
Molecular FormulaC28H37N3O4
Molecular Weight479.62 g/mol
Exact Mass479.28
IUPAC Name3-[3-(1,1-dimethoxypentyl)-5-pentyl-1,2,4-triazol-1-yl]-2-methyl-6-phenylbenzoic acid
SMILESCCCCCc1nc(C(CCCC)(OC)OC)nn1-c1ccc(-c2ccccc2)c(C(=O)O)c1C
InChIInChI=1S/C28H37N3O4/c1-6-8-11-16-24-29-27(28(34-4,35-5)19-9-7-2)30-31(24)23-18-17-22(21-14-12-10-13-15-21)25(20(23)3)26(32)33/h10,12-15,17-18H,6-9,11,16,19H2,1-5H3,(H,32,33)
InChIKeyNXAQFFIGJVCKEB-UHFFFAOYSA-N
XLogP6.31
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-[3-(1,1-dimethoxypentyl)-5-pentyl-1,2,4-triazol-1-yl]-2-methyl-6-phenylbenzoic acid with MolForge

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Related Compounds

2-[5-[[3-(1,1-dimethoxybutyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid
CID 19976236
2-[4-[[2-but-2-ynyl-5-(1,1-dimethoxypentyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750525
3-dodecyl-4-phenylbenzoic acid
CID 19933758
3-[2-butyl-6-[(4-methoxyphenyl)sulfonyl-pentylamino]benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid
CID 67722643
3-[2-butyl-6-(1-hexyl-5-methylbenzimidazol-2-yl)benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid
CID 67722243
[3-[4-[[5-butyl-3-(1,1-dimethoxybutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate
CID 67751065
4-[4-[[5-butyl-3-(1,1-dimethoxypropyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid
CID 139879269
3-[2-butyl-6-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]benzimidazol-1-yl]-2-methyl-6-phenylbenzoic acid
CID 67722912
2-methyl-6-phenyl-3-[2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]benzoic acid
CID 67722487
[4-[4-[[5-butyl-3-(1,1-dimethoxybutyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-pyridinyl] hydrogen carbonate
CID 67751153
2-[6-[[3-(1,1-dimethoxypropyl)-5-propyl-1,2,4-triazol-1-yl]methyl]-3-pyridinyl]benzoic acid
CID 19976872
2-[5-[[5-(1,1-dimethoxypropyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid
CID 18700882

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,1-dimethoxypentyl)-5-pentyl-1,2,4-triazol-1-yl]-2-methyl-6-phenylbenzoic acid?
The IUPAC name of 3-[3-(1,1-dimethoxypentyl)-5-pentyl-1,2,4-triazol-1-yl]-2-methyl-6-phenylbenzoic acid (CID 139835004) is 3-[3-(1,1-dimethoxypentyl)-5-pentyl-1,2,4-triazol-1-yl]-2-methyl-6-phenylbenzoic acid.
What is the SMILES notation for 3-[3-(1,1-dimethoxypentyl)-5-pentyl-1,2,4-triazol-1-yl]-2-methyl-6-phenylbenzoic acid?
The canonical SMILES for 3-[3-(1,1-dimethoxypentyl)-5-pentyl-1,2,4-triazol-1-yl]-2-methyl-6-phenylbenzoic acid is CCCCCc1nc(C(CCCC)(OC)OC)nn1-c1ccc(-c2ccccc2)c(C(=O)O)c1C.
What is the InChIKey of 3-[3-(1,1-dimethoxypentyl)-5-pentyl-1,2,4-triazol-1-yl]-2-methyl-6-phenylbenzoic acid?
The InChIKey is NXAQFFIGJVCKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O4/c1-6-8-11-16-24-29-27(28(34-4,35-5)19-9-7-2)30-31(24)23-18-17-22(21-14-12-10-13-15-21)25(20(23)3)26(32)33/h10,12-15,17-18H,6-9,11,16,19H2,1-5H3,(H,32,33).
What are the key properties of 3-[3-(1,1-dimethoxypentyl)-5-pentyl-1,2,4-triazol-1-yl]-2-methyl-6-phenylbenzoic acid?
3-[3-(1,1-dimethoxypentyl)-5-pentyl-1,2,4-triazol-1-yl]-2-methyl-6-phenylbenzoic acid has a molecular weight of 479.62 g/mol, XLogP of 6.31, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,1-dimethoxypentyl)-5-pentyl-1,2,4-triazol-1-yl]-2-methyl-6-phenylbenzoic acid is sourced from PubChem (CID 139835004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).