methyl 2-[[4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate

C18H17N3O2S — CID 72720796

IUPACmethyl 2-[[4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nncn1-c1ccc(C2CC2)c2ccccc12
InChIInChI=1S/C18H17N3O2S/c1-23-17(22)10-24-18-20-19-11-21(18)16-9-8-13(12-6-7-12)14-4-2-3-5-15(14)16/h2-5,8-9,11-12H,6-7,10H2,1H3
InChIKeyCOTUIISAXUDHPP-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.56
Rot. Bonds5

About methyl 2-[[4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate

methyl 2-[[4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 72720796) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is methyl 2-[[4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID72720796
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Namemethyl 2-[[4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nncn1-c1ccc(C2CC2)c2ccccc12
InChIInChI=1S/C18H17N3O2S/c1-23-17(22)10-24-18-20-19-11-21(18)16-9-8-13(12-6-7-12)14-4-2-3-5-15(14)16/h2-5,8-9,11-12H,6-7,10H2,1H3
InChIKeyCOTUIISAXUDHPP-UHFFFAOYSA-N
XLogP3.56
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 72720796) is methyl 2-[[4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate is COC(=O)CSc1nncn1-c1ccc(C2CC2)c2ccccc12.
What is the InChIKey of methyl 2-[[4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is COTUIISAXUDHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-23-17(22)10-24-18-20-19-11-21(18)16-9-8-13(12-6-7-12)14-4-2-3-5-15(14)16/h2-5,8-9,11-12H,6-7,10H2,1H3.
What are the key properties of methyl 2-[[4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 339.42 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 72720796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).