3-(2-tert-butyl-6-chloropyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

C12H14ClN5O2S — CID 107786206

IUPAC3-(2-tert-butyl-6-chloropyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1Sc1cc(Cl)nc(C(C)(C)C)n1
InChIInChI=1S/C12H14ClN5O2S/c1-12(2,3)10-14-6(13)5-7(15-10)21-11-16-8(19)9(20)17-18(11)4/h5H,1-4H3,(H,17,20)
InChIKeyIDUSEQFDTKWXGS-UHFFFAOYSA-N
MW327.80 g/mol
LogP1.36
Rot. Bonds2

About 3-(2-tert-butyl-6-chloropyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

3-(2-tert-butyl-6-chloropyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107786206) has the molecular formula C12H14ClN5O2S and a molecular weight of 327.80 g/mol. Its IUPAC name is 3-(2-tert-butyl-6-chloropyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-(2-tert-butyl-6-chloropyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107786206
Molecular FormulaC12H14ClN5O2S
Molecular Weight327.80 g/mol
Exact Mass327.06
IUPAC Name3-(2-tert-butyl-6-chloropyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1Sc1cc(Cl)nc(C(C)(C)C)n1
InChIInChI=1S/C12H14ClN5O2S/c1-12(2,3)10-14-6(13)5-7(15-10)21-11-16-8(19)9(20)17-18(11)4/h5H,1-4H3,(H,17,20)
InChIKeyIDUSEQFDTKWXGS-UHFFFAOYSA-N
XLogP1.36
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.80
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(2-tert-butyl-6-chloropyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione with MolForge

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Related Compounds

3-(6-bromo-2-methylpyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 114001460
3-[2-amino-6-(ethylamino)pyrimidin-4-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785259
3-[(5,6-diamino-2-pyridinyl)sulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785726
3-(3-aminophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785698
2-methyl-3-[6-(propylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazine-5,6-dione
CID 107785258
2-tert-butyl-4-chloro-6-(4-methylphenyl)sulfanylpyrimidine
CID 80951331
2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carbonitrile
CID 114001443
4-chloro-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzoic acid
CID 107782719
2-tert-butyl-4-chloro-6-(2-chlorophenyl)sulfanylpyrimidine
CID 80951182
3-[[5-(hydroxymethyl)-2-pyridinyl]sulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 114001159
6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-carbonitrile
CID 107785888
6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-carboxylic acid
CID 107782711

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butyl-6-chloropyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-(2-tert-butyl-6-chloropyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 107786206) is 3-(2-tert-butyl-6-chloropyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-(2-tert-butyl-6-chloropyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-(2-tert-butyl-6-chloropyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is Cn1[nH]c(=O)c(=O)nc1Sc1cc(Cl)nc(C(C)(C)C)n1.
What is the InChIKey of 3-(2-tert-butyl-6-chloropyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is IDUSEQFDTKWXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O2S/c1-12(2,3)10-14-6(13)5-7(15-10)21-11-16-8(19)9(20)17-18(11)4/h5H,1-4H3,(H,17,20).
What are the key properties of 3-(2-tert-butyl-6-chloropyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-(2-tert-butyl-6-chloropyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 327.80 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butyl-6-chloropyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107786206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).