2-[4-[(3-butyl-5-tert-butylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid

C24H29N3O2S — CID 10002423

IUPAC2-[4-[(3-butyl-5-tert-butylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1nnc(SC(C)(C)C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H29N3O2S/c1-5-6-11-21-25-26-23(30-24(2,3)4)27(21)16-17-12-14-18(15-13-17)19-9-7-8-10-20(19)22(28)29/h7-10,12-15H,5-6,11,16H2,1-4H3,(H,28,29)
InChIKeyRDSUKXNJCGTKDH-UHFFFAOYSA-N
MW423.58 g/mol
LogP5.92
Rot. Bonds8

About 2-[4-[(3-butyl-5-tert-butylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid

2-[4-[(3-butyl-5-tert-butylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid (PubChem CID 10002423) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is 2-[4-[(3-butyl-5-tert-butylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(3-butyl-5-tert-butylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
PubChem CID10002423
Molecular FormulaC24H29N3O2S
Molecular Weight423.58 g/mol
Exact Mass423.20
IUPAC Name2-[4-[(3-butyl-5-tert-butylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1nnc(SC(C)(C)C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H29N3O2S/c1-5-6-11-21-25-26-23(30-24(2,3)4)27(21)16-17-12-14-18(15-13-17)19-9-7-8-10-20(19)22(28)29/h7-10,12-15H,5-6,11,16H2,1-4H3,(H,28,29)
InChIKeyRDSUKXNJCGTKDH-UHFFFAOYSA-N
XLogP5.92
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.58
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-butyl-5-tert-butylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(3-butyl-5-tert-butylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid (CID 10002423) is 2-[4-[(3-butyl-5-tert-butylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(3-butyl-5-tert-butylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(3-butyl-5-tert-butylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid is CCCCc1nnc(SC(C)(C)C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(3-butyl-5-tert-butylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid?
The InChIKey is RDSUKXNJCGTKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2S/c1-5-6-11-21-25-26-23(30-24(2,3)4)27(21)16-17-12-14-18(15-13-17)19-9-7-8-10-20(19)22(28)29/h7-10,12-15H,5-6,11,16H2,1-4H3,(H,28,29).
What are the key properties of 2-[4-[(3-butyl-5-tert-butylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid?
2-[4-[(3-butyl-5-tert-butylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid has a molecular weight of 423.58 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-butyl-5-tert-butylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 10002423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).