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

C19H19N3O2S — CID 17288856

IUPACpropan-2-yl 2-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCC(C)OC(=O)CSc1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C19H19N3O2S/c1-14(2)24-17(23)13-25-19-20-18(15-9-5-3-6-10-15)22(21-19)16-11-7-4-8-12-16/h3-12,14H,13H2,1-2H3
InChIKeyPFCUVLZHUGTOMT-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.98
Rot. Bonds6

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

propan-2-yl 2-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 17288856) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is propan-2-yl 2-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID17288856
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Namepropan-2-yl 2-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCC(C)OC(=O)CSc1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C19H19N3O2S/c1-14(2)24-17(23)13-25-19-20-18(15-9-5-3-6-10-15)22(21-19)16-11-7-4-8-12-16/h3-12,14H,13H2,1-2H3
InChIKeyPFCUVLZHUGTOMT-UHFFFAOYSA-N
XLogP3.98
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylacetamide
CID 17288729
N-tert-butyl-2-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17288734
2-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 17288710
(2S)-3-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol
CID 6976085
propan-2-yl 2-pyrimidin-2-ylsulfanylacetate
CID 47095344
2-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 17288753
2-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 17288834
2-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 17288801
N-(3-chloro-4-methoxyphenyl)-2-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17077496
4-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
CID 17288751
N-(2,5-difluorophenyl)-2-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17288806
N-[(3-chlorophenyl)methyl]-2-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17288792

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 17288856) is propan-2-yl 2-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate is CC(C)OC(=O)CSc1nc(-c2ccccc2)n(-c2ccccc2)n1.
What is the InChIKey of propan-2-yl 2-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is PFCUVLZHUGTOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-14(2)24-17(23)13-25-19-20-18(15-9-5-3-6-10-15)22(21-19)16-11-7-4-8-12-16/h3-12,14H,13H2,1-2H3.
What are the key properties of propan-2-yl 2-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
propan-2-yl 2-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 353.45 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 17288856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).