2-[4-[[2-but-2-ynyl-5-(1,1-dimethoxypentyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid

C27H31N3O4 — CID 19750525

IUPAC2-[4-[[2-but-2-ynyl-5-(1,1-dimethoxypentyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
SMILESCC#CCn1nc(C(CCCC)(OC)OC)nc1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C27H31N3O4/c1-5-7-17-27(33-3,34-4)26-28-24(30(29-26)18-8-6-2)19-20-13-15-21(16-14-20)22-11-9-10-12-23(22)25(31)32/h9-16H,5,7,17-19H2,1-4H3,(H,31,32)
InChIKeyFTFLRXLUIHFSAL-UHFFFAOYSA-N
MW461.56 g/mol
LogP4.89
Rot. Bonds11

About 2-[4-[[2-but-2-ynyl-5-(1,1-dimethoxypentyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid

2-[4-[[2-but-2-ynyl-5-(1,1-dimethoxypentyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid (PubChem CID 19750525) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is 2-[4-[[2-but-2-ynyl-5-(1,1-dimethoxypentyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-but-2-ynyl-5-(1,1-dimethoxypentyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
PubChem CID19750525
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name2-[4-[[2-but-2-ynyl-5-(1,1-dimethoxypentyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
SMILESCC#CCn1nc(C(CCCC)(OC)OC)nc1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C27H31N3O4/c1-5-7-17-27(33-3,34-4)26-28-24(30(29-26)18-8-6-2)19-20-13-15-21(16-14-20)22-11-9-10-12-23(22)25(31)32/h9-16H,5,7,17-19H2,1-4H3,(H,31,32)
InChIKeyFTFLRXLUIHFSAL-UHFFFAOYSA-N
XLogP4.89
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

2-[4-[[2-but-2-ynyl-5-(1,1-difluoropentyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750480
2-[4-[[2-but-2-ynyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750179
2-[5-[[5-(1,1-dimethoxypropyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid
CID 18700882
2-[4-[[2-tert-butyl-5-(1,1-difluoropentyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750145
5-[2-[4-[[5-(1,1-dimethoxypentyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19750681
2-[5-[[3-(1,1-dimethoxybutyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]benzoic acid
CID 19976236
2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid
CID 10410270
2-[4-[[5-(2-methylpropyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19749765
2-[4-[(2-hexyl-5-propanoyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid
CID 19750776
2-[4-[[2-but-3-enyl-5-(1,1-difluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750660
2-[6-[[3-(1,1-dimethoxypropyl)-5-propyl-1,2,4-triazol-1-yl]methyl]-3-pyridinyl]benzoic acid
CID 19976872
2-[4-[[2-(2-methylpropyl)-5-pentanoyl-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750337

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-but-2-ynyl-5-(1,1-dimethoxypentyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-but-2-ynyl-5-(1,1-dimethoxypentyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid (CID 19750525) is 2-[4-[[2-but-2-ynyl-5-(1,1-dimethoxypentyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-but-2-ynyl-5-(1,1-dimethoxypentyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-but-2-ynyl-5-(1,1-dimethoxypentyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid is CC#CCn1nc(C(CCCC)(OC)OC)nc1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-but-2-ynyl-5-(1,1-dimethoxypentyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?
The InChIKey is FTFLRXLUIHFSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-5-7-17-27(33-3,34-4)26-28-24(30(29-26)18-8-6-2)19-20-13-15-21(16-14-20)22-11-9-10-12-23(22)25(31)32/h9-16H,5,7,17-19H2,1-4H3,(H,31,32).
What are the key properties of 2-[4-[[2-but-2-ynyl-5-(1,1-dimethoxypentyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?
2-[4-[[2-but-2-ynyl-5-(1,1-dimethoxypentyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid has a molecular weight of 461.56 g/mol, XLogP of 4.89, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-but-2-ynyl-5-(1,1-dimethoxypentyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 19750525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).