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

C20H24N8O3S — CID 55393946

IUPAC8-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-butyl-7-methylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnc(-c3ccc(OC)cc3)n1N)n2C
InChIInChI=1S/C20H24N8O3S/c1-4-5-10-27-17-15(18(29)23-19(27)30)26(2)14(22-17)11-32-20-25-24-16(28(20)21)12-6-8-13(31-3)9-7-12/h6-9H,4-5,10-11,21H2,1-3H3,(H,23,29,30)
InChIKeyBRSSRLXBKLICKW-UHFFFAOYSA-N
MW456.53 g/mol
LogP1.50
Rot. Bonds8

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

8-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-butyl-7-methylpurine-2,6-dione (PubChem CID 55393946) has the molecular formula C20H24N8O3S and a molecular weight of 456.53 g/mol. Its IUPAC name is 8-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-butyl-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-butyl-7-methylpurine-2,6-dione
PubChem CID55393946
Molecular FormulaC20H24N8O3S
Molecular Weight456.53 g/mol
Exact Mass456.17
IUPAC Name8-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-butyl-7-methylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnc(-c3ccc(OC)cc3)n1N)n2C
InChIInChI=1S/C20H24N8O3S/c1-4-5-10-27-17-15(18(29)23-19(27)30)26(2)14(22-17)11-32-20-25-24-16(28(20)21)12-6-8-13(31-3)9-7-12/h6-9H,4-5,10-11,21H2,1-3H3,(H,23,29,30)
InChIKeyBRSSRLXBKLICKW-UHFFFAOYSA-N
XLogP1.50
TPSA138.64 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.53
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 8-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-butyl-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
3-butyl-8-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpurine-2,6-dione
CID 55398467
8-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-3-butyl-7-methylpurine-2,6-dione
CID 55442431
ethyl N-[5-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate
CID 55640063
N-[3-[5-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methylsulfanyl]tetrazol-1-yl]phenyl]acetamide
CID 55572615
3-butyl-7-methyl-8-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanylmethyl]purine-2,6-dione
CID 55400184
3-[2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 139224320
3-butyl-8-[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]-7-methylpurine-2,6-dione
CID 25339701
3-butyl-8-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methylpurine-2,6-dione
CID 55401996
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-ethylbenzoate
CID 7503989
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-propan-2-ylbenzoate
CID 7506476
2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 46805081

Frequently Asked Questions

What is the IUPAC name of 8-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-butyl-7-methylpurine-2,6-dione?
The IUPAC name of 8-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-butyl-7-methylpurine-2,6-dione (CID 55393946) is 8-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-butyl-7-methylpurine-2,6-dione.
What is the SMILES notation for 8-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-butyl-7-methylpurine-2,6-dione?
The canonical SMILES for 8-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-butyl-7-methylpurine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnc(-c3ccc(OC)cc3)n1N)n2C.
What is the InChIKey of 8-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-butyl-7-methylpurine-2,6-dione?
The InChIKey is BRSSRLXBKLICKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N8O3S/c1-4-5-10-27-17-15(18(29)23-19(27)30)26(2)14(22-17)11-32-20-25-24-16(28(20)21)12-6-8-13(31-3)9-7-12/h6-9H,4-5,10-11,21H2,1-3H3,(H,23,29,30).
What are the key properties of 8-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-butyl-7-methylpurine-2,6-dione?
8-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-butyl-7-methylpurine-2,6-dione has a molecular weight of 456.53 g/mol, XLogP of 1.50, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-butyl-7-methylpurine-2,6-dione is sourced from PubChem (CID 55393946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).