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

C17H24N4O2S — CID 662232

IUPACpropan-2-yl 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCC(C)OC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1N
InChIInChI=1S/C17H24N4O2S/c1-11(2)23-14(22)10-24-16-20-19-15(21(16)18)12-6-8-13(9-7-12)17(3,4)5/h6-9,11H,10,18H2,1-5H3
InChIKeyNERMGOLFRVSVAQ-UHFFFAOYSA-N
MW348.47 g/mol
LogP3.00
Rot. Bonds5

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

propan-2-yl 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 662232) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is propan-2-yl 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID662232
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Namepropan-2-yl 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCC(C)OC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1N
InChIInChI=1S/C17H24N4O2S/c1-11(2)23-14(22)10-24-16-20-19-15(21(16)18)12-6-8-13(9-7-12)17(3,4)5/h6-9,11H,10,18H2,1-5H3
InChIKeyNERMGOLFRVSVAQ-UHFFFAOYSA-N
XLogP3.00
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-{[5-(4-tert-butylphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 1264577
Propan-2-yl 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 4270681
methyl {[4-ethyl-5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]thio}acetate
CID 3555245
2-{[4-amino-5-(4-tert-butylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
CID 654934
Isopropyl ((4-amino-5-(4-chlorophenyl)-4H-1,2,4-triazol-3-YL)thio)acetate
CID 663111
[4-(2-Methoxy-ethyl)-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid isopropyl ester
CID 648206
2-((4-Amino-5-(p-tolyl)-4H-1,2,4-triazol-3-yl)thio)acetic acid
CID 662700
{[4-allyl-5-(4-tert-butylphenyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid
CID 665249
2-[[5-(4-Tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 4819933
2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 16252625
1-[[5-(4-pentylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 2743441
2-{[5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
CID 362210

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 662232) is propan-2-yl 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is CC(C)OC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1N.
What is the InChIKey of propan-2-yl 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is NERMGOLFRVSVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-11(2)23-14(22)10-24-16-20-19-15(21(16)18)12-6-8-13(9-7-12)17(3,4)5/h6-9,11H,10,18H2,1-5H3.
What are the key properties of propan-2-yl 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
propan-2-yl 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 348.47 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 662232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).