2-[(4-tert-butyl-5-heptyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid

C15H27N3O2S — CID 115392384

IUPAC2-[(4-tert-butyl-5-heptyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESCCCCCCCc1nnc(SCC(=O)O)n1C(C)(C)C
InChIInChI=1S/C15H27N3O2S/c1-5-6-7-8-9-10-12-16-17-14(21-11-13(19)20)18(12)15(2,3)4/h5-11H2,1-4H3,(H,19,20)
InChIKeyDZYFPRBGKOBYAU-UHFFFAOYSA-N
MW313.47 g/mol
LogP3.72
Rot. Bonds9

About 2-[(4-tert-butyl-5-heptyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid

2-[(4-tert-butyl-5-heptyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (PubChem CID 115392384) has the molecular formula C15H27N3O2S and a molecular weight of 313.47 g/mol. Its IUPAC name is 2-[(4-tert-butyl-5-heptyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(4-tert-butyl-5-heptyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
PubChem CID115392384
Molecular FormulaC15H27N3O2S
Molecular Weight313.47 g/mol
Exact Mass313.18
IUPAC Name2-[(4-tert-butyl-5-heptyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESCCCCCCCc1nnc(SCC(=O)O)n1C(C)(C)C
InChIInChI=1S/C15H27N3O2S/c1-5-6-7-8-9-10-12-16-17-14(21-11-13(19)20)18(12)15(2,3)4/h5-11H2,1-4H3,(H,19,20)
InChIKeyDZYFPRBGKOBYAU-UHFFFAOYSA-N
XLogP3.72
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[4-tert-butyl-5-(3-ethoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392335
2-[[4-(2-methylbutan-2-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075321
2-[[4-tert-butyl-5-(2,2-dimethylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300709
2-[[4-tert-butyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392302
2-[[4-(2-methylpropyl)-5-pentyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300891
2-[(4-benzyl-5-heptyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 2219924
2-[[4-tert-butyl-5-(cyclopentylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392344
2-[(4-tert-butyl-5-pentan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115392429
2-[[5-(4-hydroxybutyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392944
2-[[4-tert-butyl-5-(2-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 103020872
2-[[4-(2-cyclopropylpropan-2-yl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114111583
2-[(5-methyl-4-pentyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 29074632

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butyl-5-heptyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(4-tert-butyl-5-heptyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (CID 115392384) is 2-[(4-tert-butyl-5-heptyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(4-tert-butyl-5-heptyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(4-tert-butyl-5-heptyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is CCCCCCCc1nnc(SCC(=O)O)n1C(C)(C)C.
What is the InChIKey of 2-[(4-tert-butyl-5-heptyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The InChIKey is DZYFPRBGKOBYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2S/c1-5-6-7-8-9-10-12-16-17-14(21-11-13(19)20)18(12)15(2,3)4/h5-11H2,1-4H3,(H,19,20).
What are the key properties of 2-[(4-tert-butyl-5-heptyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
2-[(4-tert-butyl-5-heptyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid has a molecular weight of 313.47 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butyl-5-heptyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is sourced from PubChem (CID 115392384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).