6-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione

C21H19N5O3S — CID 4192159

IUPAC6-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESCOc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCc2ccccc2)cc1
InChIInChI=1S/C21H19N5O3S/c1-29-17-9-7-16(8-10-17)26-18(11-15-12-19(27)23-20(28)22-15)24-25-21(26)30-13-14-5-3-2-4-6-14/h2-10,12H,11,13H2,1H3,(H2,22,23,27,28)
InChIKeyUCEDBOMDKHNICG-UHFFFAOYSA-N
MW421.48 g/mol
LogP2.54
Rot. Bonds7

About 6-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione

6-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione (PubChem CID 4192159) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is 6-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
PubChem CID4192159
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC Name6-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESCOc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCc2ccccc2)cc1
InChIInChI=1S/C21H19N5O3S/c1-29-17-9-7-16(8-10-17)26-18(11-15-12-19(27)23-20(28)22-15)24-25-21(26)30-13-14-5-3-2-4-6-14/h2-10,12H,11,13H2,1H3,(H2,22,23,27,28)
InChIKeyUCEDBOMDKHNICG-UHFFFAOYSA-N
XLogP2.54
TPSA105.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione (CID 4192159) is 6-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione is COc1ccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCc2ccccc2)cc1.
What is the InChIKey of 6-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is UCEDBOMDKHNICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-29-17-9-7-16(8-10-17)26-18(11-15-12-19(27)23-20(28)22-15)24-25-21(26)30-13-14-5-3-2-4-6-14/h2-10,12H,11,13H2,1H3,(H2,22,23,27,28).
What are the key properties of 6-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione?
6-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 421.48 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 4192159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).