6-[[4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione

C17H19N5O2S — CID 17486535

IUPAC6-[[4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCc1ccc(C)c(-n2cnnc2SCc2cc(=O)n(C)c(=O)n2C)c1
InChIInChI=1S/C17H19N5O2S/c1-11-5-6-12(2)14(7-11)22-10-18-19-16(22)25-9-13-8-15(23)21(4)17(24)20(13)3/h5-8,10H,9H2,1-4H3
InChIKeyQZKCZYAQMJQXSR-UHFFFAOYSA-N
MW357.44 g/mol
LogP1.57
Rot. Bonds4

About 6-[[4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione

6-[[4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 17486535) has the molecular formula C17H19N5O2S and a molecular weight of 357.44 g/mol. Its IUPAC name is 6-[[4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[[4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID17486535
Molecular FormulaC17H19N5O2S
Molecular Weight357.44 g/mol
Exact Mass357.13
IUPAC Name6-[[4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCc1ccc(C)c(-n2cnnc2SCc2cc(=O)n(C)c(=O)n2C)c1
InChIInChI=1S/C17H19N5O2S/c1-11-5-6-12(2)14(7-11)22-10-18-19-16(22)25-9-13-8-15(23)21(4)17(24)20(13)3/h5-8,10H,9H2,1-4H3
InChIKeyQZKCZYAQMJQXSR-UHFFFAOYSA-N
XLogP1.57
TPSA74.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-[[4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione (CID 17486535) is 6-[[4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-[[4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-[[4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione is Cc1ccc(C)c(-n2cnnc2SCc2cc(=O)n(C)c(=O)n2C)c1.
What is the InChIKey of 6-[[4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is QZKCZYAQMJQXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2S/c1-11-5-6-12(2)14(7-11)22-10-18-19-16(22)25-9-13-8-15(23)21(4)17(24)20(13)3/h5-8,10H,9H2,1-4H3.
What are the key properties of 6-[[4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione?
6-[[4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 357.44 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 17486535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).