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

C19H21N3O2S2 — CID 667163

IUPACpropan-2-yl 2-[[4-(4-methylphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)OC(C)C)cc1
InChIInChI=1S/C19H21N3O2S2/c1-13(2)24-18(23)12-26-19-21-20-17(11-16-5-4-10-25-16)22(19)15-8-6-14(3)7-9-15/h4-10,13H,11-12H2,1-3H3
InChIKeyJUTYTXKNTXTFCM-UHFFFAOYSA-N
MW387.53 g/mol
LogP4.27
Rot. Bonds7

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

propan-2-yl 2-[[4-(4-methylphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 667163) has the molecular formula C19H21N3O2S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is propan-2-yl 2-[[4-(4-methylphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[4-(4-methylphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID667163
Molecular FormulaC19H21N3O2S2
Molecular Weight387.53 g/mol
Exact Mass387.11
IUPAC Namepropan-2-yl 2-[[4-(4-methylphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)OC(C)C)cc1
InChIInChI=1S/C19H21N3O2S2/c1-13(2)24-18(23)12-26-19-21-20-17(11-16-5-4-10-25-16)22(19)15-8-6-14(3)7-9-15/h4-10,13H,11-12H2,1-3H3
InChIKeyJUTYTXKNTXTFCM-UHFFFAOYSA-N
XLogP4.27
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[4-(4-methylphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[[4-(4-methylphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 667163) is propan-2-yl 2-[[4-(4-methylphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[[4-(4-methylphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[[4-(4-methylphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is Cc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl 2-[[4-(4-methylphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is JUTYTXKNTXTFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S2/c1-13(2)24-18(23)12-26-19-21-20-17(11-16-5-4-10-25-16)22(19)15-8-6-14(3)7-9-15/h4-10,13H,11-12H2,1-3H3.
What are the key properties of propan-2-yl 2-[[4-(4-methylphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
propan-2-yl 2-[[4-(4-methylphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 387.53 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[4-(4-methylphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 667163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).