ethyl 2-[[5-[(3-methylbenzoyl)amino]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate

C14H16N4O3S — CID 4271676

IUPACethyl 2-[[5-[(3-methylbenzoyl)amino]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1n[nH]c(NC(=O)c2cccc(C)c2)n1
InChIInChI=1S/C14H16N4O3S/c1-3-21-11(19)8-22-14-16-13(17-18-14)15-12(20)10-6-4-5-9(2)7-10/h4-7H,3,8H2,1-2H3,(H2,15,16,17,18,20)
InChIKeyCSZFJKLNCKEZQL-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.02
Rot. Bonds6

About ethyl 2-[[5-[(3-methylbenzoyl)amino]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate

ethyl 2-[[5-[(3-methylbenzoyl)amino]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 4271676) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is ethyl 2-[[5-[(3-methylbenzoyl)amino]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[(3-methylbenzoyl)amino]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID4271676
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Nameethyl 2-[[5-[(3-methylbenzoyl)amino]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1n[nH]c(NC(=O)c2cccc(C)c2)n1
InChIInChI=1S/C14H16N4O3S/c1-3-21-11(19)8-22-14-16-13(17-18-14)15-12(20)10-6-4-5-9(2)7-10/h4-7H,3,8H2,1-2H3,(H2,15,16,17,18,20)
InChIKeyCSZFJKLNCKEZQL-UHFFFAOYSA-N
XLogP2.02
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[(3-methylbenzoyl)amino]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-[(3-methylbenzoyl)amino]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 4271676) is ethyl 2-[[5-[(3-methylbenzoyl)amino]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-[(3-methylbenzoyl)amino]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-[(3-methylbenzoyl)amino]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1n[nH]c(NC(=O)c2cccc(C)c2)n1.
What is the InChIKey of ethyl 2-[[5-[(3-methylbenzoyl)amino]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is CSZFJKLNCKEZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-3-21-11(19)8-22-14-16-13(17-18-14)15-12(20)10-6-4-5-9(2)7-10/h4-7H,3,8H2,1-2H3,(H2,15,16,17,18,20).
What are the key properties of ethyl 2-[[5-[(3-methylbenzoyl)amino]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[5-[(3-methylbenzoyl)amino]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 320.37 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[(3-methylbenzoyl)amino]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 4271676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).