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

C16H21N3O2S — CID 647345

IUPACpropan-2-yl 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCn1c(Cc2ccccc2)nnc1SCC(=O)OC(C)C
InChIInChI=1S/C16H21N3O2S/c1-4-19-14(10-13-8-6-5-7-9-13)17-18-16(19)22-11-15(20)21-12(2)3/h5-9,12H,4,10-11H2,1-3H3
InChIKeyBTEMQPUGPWOZPZ-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.93
Rot. Bonds7

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

propan-2-yl 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 647345) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is propan-2-yl 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID647345
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Namepropan-2-yl 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCn1c(Cc2ccccc2)nnc1SCC(=O)OC(C)C
InChIInChI=1S/C16H21N3O2S/c1-4-19-14(10-13-8-6-5-7-9-13)17-18-16(19)22-11-15(20)21-12(2)3/h5-9,12H,4,10-11H2,1-3H3
InChIKeyBTEMQPUGPWOZPZ-UHFFFAOYSA-N
XLogP2.93
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 647345) is propan-2-yl 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate is CCn1c(Cc2ccccc2)nnc1SCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is BTEMQPUGPWOZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-4-19-14(10-13-8-6-5-7-9-13)17-18-16(19)22-11-15(20)21-12(2)3/h5-9,12H,4,10-11H2,1-3H3.
What are the key properties of propan-2-yl 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
propan-2-yl 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 319.43 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 647345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).