3-butyl-8-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpurine-2,6-dione

C19H23N7O3S — CID 55398467

IUPAC3-butyl-8-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnc(-c3ccco3)n1CC)n2C
InChIInChI=1S/C19H23N7O3S/c1-4-6-9-26-16-14(17(27)21-18(26)28)24(3)13(20-16)11-30-19-23-22-15(25(19)5-2)12-8-7-10-29-12/h7-8,10H,4-6,9,11H2,1-3H3,(H,21,27,28)
InChIKeyXSROJRIGRFPYON-UHFFFAOYSA-N
MW429.51 g/mol
LogP2.39
Rot. Bonds8

About 3-butyl-8-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpurine-2,6-dione

3-butyl-8-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpurine-2,6-dione (PubChem CID 55398467) has the molecular formula C19H23N7O3S and a molecular weight of 429.51 g/mol. Its IUPAC name is 3-butyl-8-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name3-butyl-8-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpurine-2,6-dione
PubChem CID55398467
Molecular FormulaC19H23N7O3S
Molecular Weight429.51 g/mol
Exact Mass429.16
IUPAC Name3-butyl-8-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnc(-c3ccco3)n1CC)n2C
InChIInChI=1S/C19H23N7O3S/c1-4-6-9-26-16-14(17(27)21-18(26)28)24(3)13(20-16)11-30-19-23-22-15(25(19)5-2)12-8-7-10-29-12/h7-8,10H,4-6,9,11H2,1-3H3,(H,21,27,28)
InChIKeyXSROJRIGRFPYON-UHFFFAOYSA-N
XLogP2.39
TPSA116.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-butyl-8-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpurine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

3-butyl-8-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpurine-2,6-dione
CID 55400331
8-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-butyl-7-methylpurine-2,6-dione
CID 55393946
8-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-3-butyl-7-methylpurine-2,6-dione
CID 55442431
3-butylsulfanyl-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
CID 78812877
3-benzyl-7-butyl-8-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]purine-2,6-dione
CID 24557791
3-butyl-7-methyl-8-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanylmethyl]purine-2,6-dione
CID 55400184
N-[3-[5-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methylsulfanyl]tetrazol-1-yl]phenyl]acetamide
CID 55572615
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135568913
2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 4713572
3-butyl-7-ethyl-8-[[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylmethyl]purine-2,6-dione
CID 16565288
ethyl N-[5-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate
CID 55640063
3-butyl-7-(furan-2-ylmethyl)-8-thiophen-2-ylpurine-2,6-dione
CID 5158545

Frequently Asked Questions

What is the IUPAC name of 3-butyl-8-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpurine-2,6-dione?
The IUPAC name of 3-butyl-8-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpurine-2,6-dione (CID 55398467) is 3-butyl-8-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpurine-2,6-dione.
What is the SMILES notation for 3-butyl-8-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpurine-2,6-dione?
The canonical SMILES for 3-butyl-8-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpurine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnc(-c3ccco3)n1CC)n2C.
What is the InChIKey of 3-butyl-8-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpurine-2,6-dione?
The InChIKey is XSROJRIGRFPYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O3S/c1-4-6-9-26-16-14(17(27)21-18(26)28)24(3)13(20-16)11-30-19-23-22-15(25(19)5-2)12-8-7-10-29-12/h7-8,10H,4-6,9,11H2,1-3H3,(H,21,27,28).
What are the key properties of 3-butyl-8-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpurine-2,6-dione?
3-butyl-8-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpurine-2,6-dione has a molecular weight of 429.51 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-8-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpurine-2,6-dione is sourced from PubChem (CID 55398467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).