8-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-dimethyl-7H-purine-2,6-dione

C19H20N8O2S — CID 17383508

IUPAC8-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-dimethyl-7H-purine-2,6-dione
SMILESC=CCn1c(CNc2ccccc2)nnc1Sc1nc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H20N8O2S/c1-4-10-27-13(11-20-12-8-6-5-7-9-12)23-24-18(27)30-17-21-14-15(22-17)25(2)19(29)26(3)16(14)28/h4-9,20H,1,10-11H2,2-3H3,(H,21,22)
InChIKeyYVMBQLMCPPZMSR-UHFFFAOYSA-N
MW424.49 g/mol
LogP1.50
Rot. Bonds7

About 8-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-dimethyl-7H-purine-2,6-dione

8-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 17383508) has the molecular formula C19H20N8O2S and a molecular weight of 424.49 g/mol. Its IUPAC name is 8-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID17383508
Molecular FormulaC19H20N8O2S
Molecular Weight424.49 g/mol
Exact Mass424.14
IUPAC Name8-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-dimethyl-7H-purine-2,6-dione
SMILESC=CCn1c(CNc2ccccc2)nnc1Sc1nc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H20N8O2S/c1-4-10-27-13(11-20-12-8-6-5-7-9-12)23-24-18(27)30-17-21-14-15(22-17)25(2)19(29)26(3)16(14)28/h4-9,20H,1,10-11H2,2-3H3,(H,21,22)
InChIKeyYVMBQLMCPPZMSR-UHFFFAOYSA-N
XLogP1.50
TPSA115.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethyl-8-prop-2-enylsulfanyl-7H-purine-2,6-dione
CID 3819701
N-[(5-benzylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)methyl]-4-methylaniline
CID 1012320
cyclopentyl 2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 28694878
2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 40558962
8-benzylsulfanyl-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
CID 788427
8-(2,2-dimethylpropylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione
CID 44722449
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 2360952
8-[(1S,2S)-2-hydroxy-1,2-diphenylethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione
CID 985833
2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 1222251
5-(anilinomethyl)-2-prop-2-enyl-4H-1,2,4-triazol-3-one
CID 135658227
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetohydrazide;hydrochloride
CID 3076157
2-[[5-[(2,6-dimethylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 4637714

Frequently Asked Questions

What is the IUPAC name of 8-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-dimethyl-7H-purine-2,6-dione (CID 17383508) is 8-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-dimethyl-7H-purine-2,6-dione is C=CCn1c(CNc2ccccc2)nnc1Sc1nc2c([nH]1)c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is YVMBQLMCPPZMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N8O2S/c1-4-10-27-13(11-20-12-8-6-5-7-9-12)23-24-18(27)30-17-21-14-15(22-17)25(2)19(29)26(3)16(14)28/h4-9,20H,1,10-11H2,2-3H3,(H,21,22).
What are the key properties of 8-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-dimethyl-7H-purine-2,6-dione?
8-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 424.49 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 17383508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).