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

C17H17N3O3S — CID 860809

IUPACethyl 2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2cc3ccccc3cc2O)n1C
InChIInChI=1S/C17H17N3O3S/c1-3-23-15(22)10-24-17-19-18-16(20(17)2)13-8-11-6-4-5-7-12(11)9-14(13)21/h4-9,21H,3,10H2,1-2H3
InChIKeyJMIBLPSEYWNMEN-UHFFFAOYSA-N
MW343.41 g/mol
LogP3.00
Rot. Bonds5

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

ethyl 2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 860809) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is ethyl 2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID860809
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Nameethyl 2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2cc3ccccc3cc2O)n1C
InChIInChI=1S/C17H17N3O3S/c1-3-23-15(22)10-24-17-19-18-16(20(17)2)13-8-11-6-4-5-7-12(11)9-14(13)21/h4-9,21H,3,10H2,1-2H3
InChIKeyJMIBLPSEYWNMEN-UHFFFAOYSA-N
XLogP3.00
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Related Compounds

ethyl 2-[[5-(2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 135547374
ethyl 2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 865787
2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 1300419
2-[[4-ethyl-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 1150346
ethyl 2-[[5-phenyl-4-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 166594890
2-[[4-ethyl-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 1150392
2-[[5-(2,4-dihydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 136903959
ethyl 2-[[4-methyl-5-[4-(3-phenylprop-2-enoylamino)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2920953
ethyl 2-[[4,5-bis(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7123526
ethyl 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 736523
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 866142
ethyl 2-[[5-(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2816343

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 860809) is ethyl 2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(-c2cc3ccccc3cc2O)n1C.
What is the InChIKey of ethyl 2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is JMIBLPSEYWNMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-3-23-15(22)10-24-17-19-18-16(20(17)2)13-8-11-6-4-5-7-12(11)9-14(13)21/h4-9,21H,3,10H2,1-2H3.
What are the key properties of ethyl 2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 343.41 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 860809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).