ethyl 2-[[5-[(4-oxo-3H-quinazolin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate

C21H19N5O3S2 — CID 135413577

IUPACethyl 2-[[5-[(4-oxo-3H-quinazolin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(CSc2nc3ccccc3c(=O)[nH]2)n1-c1ccccc1
InChIInChI=1S/C21H19N5O3S2/c1-2-29-18(27)13-31-21-25-24-17(26(21)14-8-4-3-5-9-14)12-30-20-22-16-11-7-6-10-15(16)19(28)23-20/h3-11H,2,12-13H2,1H3,(H,22,23,28)
InChIKeyCDDOBVUGRTWGSZ-UHFFFAOYSA-N
MW453.55 g/mol
LogP3.45
Rot. Bonds8

About ethyl 2-[[5-[(4-oxo-3H-quinazolin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate

ethyl 2-[[5-[(4-oxo-3H-quinazolin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 135413577) has the molecular formula C21H19N5O3S2 and a molecular weight of 453.55 g/mol. Its IUPAC name is ethyl 2-[[5-[(4-oxo-3H-quinazolin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[(4-oxo-3H-quinazolin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID135413577
Molecular FormulaC21H19N5O3S2
Molecular Weight453.55 g/mol
Exact Mass453.09
IUPAC Nameethyl 2-[[5-[(4-oxo-3H-quinazolin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(CSc2nc3ccccc3c(=O)[nH]2)n1-c1ccccc1
InChIInChI=1S/C21H19N5O3S2/c1-2-29-18(27)13-31-21-25-24-17(26(21)14-8-4-3-5-9-14)12-30-20-22-16-11-7-6-10-15(16)19(28)23-20/h3-11H,2,12-13H2,1H3,(H,22,23,28)
InChIKeyCDDOBVUGRTWGSZ-UHFFFAOYSA-N
XLogP3.45
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[5-[(4-oxo-3H-quinazolin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 5195288
propyl 2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 17137329
methyl 2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 5258494
ethyl 2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1207068
ethyl 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 736523
ethyl 2-[[5-(2-methylsulfanylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1484219
2-ethoxyethyl 2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetate
CID 14947183
2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]-N,N-dipropylacetamide
CID 136686194
ethyl 2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1143009
ethyl (2S)-2-[[4-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 2145098
2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]-N,N-diphenylacetamide
CID 136686130
ethyl 2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1143170

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[(4-oxo-3H-quinazolin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-[(4-oxo-3H-quinazolin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 135413577) is ethyl 2-[[5-[(4-oxo-3H-quinazolin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-[(4-oxo-3H-quinazolin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-[(4-oxo-3H-quinazolin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(CSc2nc3ccccc3c(=O)[nH]2)n1-c1ccccc1.
What is the InChIKey of ethyl 2-[[5-[(4-oxo-3H-quinazolin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is CDDOBVUGRTWGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S2/c1-2-29-18(27)13-31-21-25-24-17(26(21)14-8-4-3-5-9-14)12-30-20-22-16-11-7-6-10-15(16)19(28)23-20/h3-11H,2,12-13H2,1H3,(H,22,23,28).
What are the key properties of ethyl 2-[[5-[(4-oxo-3H-quinazolin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[5-[(4-oxo-3H-quinazolin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 453.55 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[(4-oxo-3H-quinazolin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 135413577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).