ethyl 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

C37H36N6O4S2 — CID 161149873

IUPACethyl 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
SMILESCCOC(=O)CSc1nncn1-c1ccc(C2CC2)c2ccccc12.COC(=O)CSc1nncn1-c1ccc(C2CC2)c2ccccc12
InChIInChI=1S/C19H19N3O2S.C18H17N3O2S/c1-2-24-18(23)11-25-19-21-20-12-22(19)17-10-9-14(13-7-8-13)15-5-3-4-6-16(15)17;1-23-17(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/h3-6,9-10,12-13H,2,7-8,11H2,1H3;2-5,8-9,11-12H,6-7,10H2,1H3
InChIKeyUONOJTAPRRJVBB-UHFFFAOYSA-N
MW692.87 g/mol
LogP7.52
Rot. Bonds11

About ethyl 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

ethyl 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 161149873) has the molecular formula C37H36N6O4S2 and a molecular weight of 692.87 g/mol. Its IUPAC name is ethyl 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.

Molecular Properties

Compound Nameethyl 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 CID161149873
Molecular FormulaC37H36N6O4S2
Molecular Weight692.87 g/mol
Exact Mass692.22
IUPAC Nameethyl 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
SMILESCCOC(=O)CSc1nncn1-c1ccc(C2CC2)c2ccccc12.COC(=O)CSc1nncn1-c1ccc(C2CC2)c2ccccc12
InChIInChI=1S/C19H19N3O2S.C18H17N3O2S/c1-2-24-18(23)11-25-19-21-20-12-22(19)17-10-9-14(13-7-8-13)15-5-3-4-6-16(15)17;1-23-17(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/h3-6,9-10,12-13H,2,7-8,11H2,1H3;2-5,8-9,11-12H,6-7,10H2,1H3
InChIKeyUONOJTAPRRJVBB-UHFFFAOYSA-N
XLogP7.52
TPSA114.02 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500692.87
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze ethyl 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 with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[5-amino-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 59763691
4-(4-cyclopropylnaphthalen-1-yl)-1H-1,2,4-triazole-5-thione;deuterium monohydride;methane;methyl 2-[[5-bromo-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;methyl propanoate
CID 160539210
ethyl 2-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-c]pyridin-2-yl]sulfanylacetate
CID 134241841
N-(2-chloro-4-sulfamoylphenyl)-2-[[4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16728210
bromo 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 91527510
CID 89085992
CID 89085992
ethyl 4-[[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate
CID 16518287
ethyl 2-[[4-(4-cyclopropylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate
CID 58491079
1-[[4-[4-(1-hydroxycyclopropyl)naphthalen-1-yl]-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 155216379
ethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]acetate
CID 5047064
tert-butyl 2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 84603812
ethyl 2-[[4-(7-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 138538463

Frequently Asked Questions

What is the IUPAC name of ethyl 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?
The IUPAC name of ethyl 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 (CID 161149873) is ethyl 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.
What is the SMILES notation for ethyl 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?
The canonical SMILES for ethyl 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 is CCOC(=O)CSc1nncn1-c1ccc(C2CC2)c2ccccc12.COC(=O)CSc1nncn1-c1ccc(C2CC2)c2ccccc12.
What is the InChIKey of ethyl 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?
The InChIKey is UONOJTAPRRJVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S.C18H17N3O2S/c1-2-24-18(23)11-25-19-21-20-12-22(19)17-10-9-14(13-7-8-13)15-5-3-4-6-16(15)17;1-23-17(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/h3-6,9-10,12-13H,2,7-8,11H2,1H3;2-5,8-9,11-12H,6-7,10H2,1H3.
What are the key properties of ethyl 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?
ethyl 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 692.87 g/mol, XLogP of 7.52, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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 is sourced from PubChem (CID 161149873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).