benzyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

C23H23N5O3S2 — CID 1156527

IUPACbenzyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCc1cc(C)nc(SCc2nnc(SCC(=O)OCc3ccccc3)n2Cc2ccco2)n1
InChIInChI=1S/C23H23N5O3S2/c1-16-11-17(2)25-22(24-16)32-14-20-26-27-23(28(20)12-19-9-6-10-30-19)33-15-21(29)31-13-18-7-4-3-5-8-18/h3-11H,12-15H2,1-2H3
InChIKeyRJBZJQMXUPROPC-UHFFFAOYSA-N
MW481.60 g/mol
LogP4.45
Rot. Bonds10

About benzyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

benzyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 1156527) has the molecular formula C23H23N5O3S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is benzyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID1156527
Molecular FormulaC23H23N5O3S2
Molecular Weight481.60 g/mol
Exact Mass481.12
IUPAC Namebenzyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCc1cc(C)nc(SCc2nnc(SCC(=O)OCc3ccccc3)n2Cc2ccco2)n1
InChIInChI=1S/C23H23N5O3S2/c1-16-11-17(2)25-22(24-16)32-14-20-26-27-23(28(20)12-19-9-6-10-30-19)33-15-21(29)31-13-18-7-4-3-5-8-18/h3-11H,12-15H2,1-2H3
InChIKeyRJBZJQMXUPROPC-UHFFFAOYSA-N
XLogP4.45
TPSA95.93 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze benzyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 1156519
2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 1156510
ethyl 2-[[4-(furan-2-ylmethyl)-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1163036
2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1072542
ethyl 2-[4-(furan-2-ylmethyl)-5-[2-(methylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate
CID 18203827
2-[[4-(furan-2-ylmethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 1451171
ethyl 2-[5-(cyanomethylsulfanyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate
CID 18203821
benzyl 2-[[4-benzyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1145734
2-[[5-amino-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64572197
2-[[5-benzyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 1154520
2-[[5-[(4-chlorophenoxy)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1154870
ethyl 2-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate
CID 18203822

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of benzyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 1156527) is benzyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for benzyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for benzyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is Cc1cc(C)nc(SCc2nnc(SCC(=O)OCc3ccccc3)n2Cc2ccco2)n1.
What is the InChIKey of benzyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is RJBZJQMXUPROPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S2/c1-16-11-17(2)25-22(24-16)32-14-20-26-27-23(28(20)12-19-9-6-10-30-19)33-15-21(29)31-13-18-7-4-3-5-8-18/h3-11H,12-15H2,1-2H3.
What are the key properties of benzyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
benzyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 481.60 g/mol, XLogP of 4.45, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 1156527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).