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

C14H18N4O2S — CID 64571776

IUPAC2-[[5-amino-4-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)(C)c1ccc(-n2c(N)nnc2SCC(=O)O)cc1
InChIInChI=1S/C14H18N4O2S/c1-14(2,3)9-4-6-10(7-5-9)18-12(15)16-17-13(18)21-8-11(19)20/h4-7H,8H2,1-3H3,(H2,15,16)(H,19,20)
InChIKeyNRFSTCOXKQKNDE-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.32
Rot. Bonds4

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

2-[[5-amino-4-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 64571776) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 2-[[5-amino-4-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-amino-4-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID64571776
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name2-[[5-amino-4-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)(C)c1ccc(-n2c(N)nnc2SCC(=O)O)cc1
InChIInChI=1S/C14H18N4O2S/c1-14(2,3)9-4-6-10(7-5-9)18-12(15)16-17-13(18)21-8-11(19)20/h4-7H,8H2,1-3H3,(H2,15,16)(H,19,20)
InChIKeyNRFSTCOXKQKNDE-UHFFFAOYSA-N
XLogP2.32
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[5-amino-4-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[5-amino-4-(4-propylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64572832
2-[[5-amino-4-(4-fluoro-3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64572625
2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 3590215
2-[[5-amino-4-(3-chloro-4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64571343
2-[[5-amino-4-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64572837
2-[[5-amino-4-(3-iodophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573034
2-[[5-amino-4-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64571351
2-[[4-(4-carbamoylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074490
2-[[5-amino-4-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 102807483
1-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 3725690
2-[[5-amino-4-(2-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64572602
N-(4-acetamidophenyl)-2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 980289

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-4-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-amino-4-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 64571776) is 2-[[5-amino-4-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-amino-4-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-amino-4-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC(C)(C)c1ccc(-n2c(N)nnc2SCC(=O)O)cc1.
What is the InChIKey of 2-[[5-amino-4-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is NRFSTCOXKQKNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-14(2,3)9-4-6-10(7-5-9)18-12(15)16-17-13(18)21-8-11(19)20/h4-7H,8H2,1-3H3,(H2,15,16)(H,19,20).
What are the key properties of 2-[[5-amino-4-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-amino-4-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 306.39 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-4-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 64571776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).