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

C14H17N3O3S — CID 115392318

IUPAC2-[[4-tert-butyl-5-(3-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)(C)n1c(SCC(=O)O)nnc1-c1cccc(O)c1
InChIInChI=1S/C14H17N3O3S/c1-14(2,3)17-12(9-5-4-6-10(18)7-9)15-16-13(17)21-8-11(19)20/h4-7,18H,8H2,1-3H3,(H,19,20)
InChIKeyVHCCKUCBZPKCKQ-UHFFFAOYSA-N
MW307.38 g/mol
LogP2.58
Rot. Bonds4

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

2-[[4-tert-butyl-5-(3-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 115392318) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-[[4-tert-butyl-5-(3-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-tert-butyl-5-(3-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID115392318
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name2-[[4-tert-butyl-5-(3-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)(C)n1c(SCC(=O)O)nnc1-c1cccc(O)c1
InChIInChI=1S/C14H17N3O3S/c1-14(2,3)17-12(9-5-4-6-10(18)7-9)15-16-13(17)21-8-11(19)20/h4-7,18H,8H2,1-3H3,(H,19,20)
InChIKeyVHCCKUCBZPKCKQ-UHFFFAOYSA-N
XLogP2.58
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-tert-butyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392324
2-[[5-(3-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 91031956
2-[[5-(3-hydroxyphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391760
2-[[4-tert-butyl-5-(3-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392322
2-[[4-tert-butyl-5-(5-chlorothiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392325
2-[[5-(3-iodophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79018401
2-[[5-(3-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 4764221
2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 53263254
2-[[4-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79018051
2-[[5-(3,5-dihydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107704702
2-[[5-(3-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 53263255
2-[[5-(2,4-dihydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 136903959

Frequently Asked Questions

What is the IUPAC name of 2-[[4-tert-butyl-5-(3-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-tert-butyl-5-(3-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 115392318) is 2-[[4-tert-butyl-5-(3-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-tert-butyl-5-(3-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-tert-butyl-5-(3-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC(C)(C)n1c(SCC(=O)O)nnc1-c1cccc(O)c1.
What is the InChIKey of 2-[[4-tert-butyl-5-(3-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is VHCCKUCBZPKCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-14(2,3)17-12(9-5-4-6-10(18)7-9)15-16-13(17)21-8-11(19)20/h4-7,18H,8H2,1-3H3,(H,19,20).
What are the key properties of 2-[[4-tert-butyl-5-(3-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-tert-butyl-5-(3-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 307.38 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-tert-butyl-5-(3-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 115392318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).