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

C14H18N4O2S — CID 654934

IUPAC2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)(C)c1ccc(-c2nnc(SCC(=O)O)n2N)cc1
InChIInChI=1S/C14H18N4O2S/c1-14(2,3)10-6-4-9(5-7-10)12-16-17-13(18(12)15)21-8-11(19)20/h4-7H,8,15H2,1-3H3,(H,19,20)
InChIKeyZIBDJMMHSBOWNC-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.13
Rot. Bonds4

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

2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 654934) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID654934
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)(C)c1ccc(-c2nnc(SCC(=O)O)n2N)cc1
InChIInChI=1S/C14H18N4O2S/c1-14(2,3)10-6-4-9(5-7-10)12-16-17-13(18(12)15)21-8-11(19)20/h4-7H,8,15H2,1-3H3,(H,19,20)
InChIKeyZIBDJMMHSBOWNC-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 654934) is 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC(C)(C)c1ccc(-c2nnc(SCC(=O)O)n2N)cc1.
What is the InChIKey of 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is ZIBDJMMHSBOWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-14(2,3)10-6-4-9(5-7-10)12-16-17-13(18(12)15)21-8-11(19)20/h4-7H,8,15H2,1-3H3,(H,19,20).
What are the key properties of 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 306.39 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 654934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).