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

C18H21N5O3S2 — CID 647573

IUPACethyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(CSc2nc(C)cc(C)n2)n1Cc1ccco1
InChIInChI=1S/C18H21N5O3S2/c1-4-25-16(24)11-28-18-22-21-15(23(18)9-14-6-5-7-26-14)10-27-17-19-12(2)8-13(3)20-17/h5-8H,4,9-11H2,1-3H3
InChIKeyGVNVUFAIRXUQBQ-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.27
Rot. Bonds9

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

ethyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 647573) has the molecular formula C18H21N5O3S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is ethyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID647573
Molecular FormulaC18H21N5O3S2
Molecular Weight419.53 g/mol
Exact Mass419.11
IUPAC Nameethyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(CSc2nc(C)cc(C)n2)n1Cc1ccco1
InChIInChI=1S/C18H21N5O3S2/c1-4-25-16(24)11-28-18-22-21-15(23(18)9-14-6-5-7-26-14)10-27-17-19-12(2)8-13(3)20-17/h5-8H,4,9-11H2,1-3H3
InChIKeyGVNVUFAIRXUQBQ-UHFFFAOYSA-N
XLogP3.27
TPSA95.93 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 647573) is ethyl 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 ethyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(CSc2nc(C)cc(C)n2)n1Cc1ccco1.
What is the InChIKey of ethyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is GVNVUFAIRXUQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3S2/c1-4-25-16(24)11-28-18-22-21-15(23(18)9-14-6-5-7-26-14)10-27-17-19-12(2)8-13(3)20-17/h5-8H,4,9-11H2,1-3H3.
What are the key properties of ethyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 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 419.53 g/mol, XLogP of 3.27, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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 647573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).