3-chloro-5-(4-methylpyrimidin-2-yl)sulfanyl-1,2,4-triazine

C8H6ClN5S — CID 115000469

IUPAC3-chloro-5-(4-methylpyrimidin-2-yl)sulfanyl-1,2,4-triazine
SMILESCc1ccnc(Sc2cnnc(Cl)n2)n1
InChIInChI=1S/C8H6ClN5S/c1-5-2-3-10-8(12-5)15-6-4-11-14-7(9)13-6/h2-4H,1H3
InChIKeyQCIRCCBWVIFNAX-UHFFFAOYSA-N
MW239.69 g/mol
LogP1.77
Rot. Bonds2

About 3-chloro-5-(4-methylpyrimidin-2-yl)sulfanyl-1,2,4-triazine

3-chloro-5-(4-methylpyrimidin-2-yl)sulfanyl-1,2,4-triazine (PubChem CID 115000469) has the molecular formula C8H6ClN5S and a molecular weight of 239.69 g/mol. Its IUPAC name is 3-chloro-5-(4-methylpyrimidin-2-yl)sulfanyl-1,2,4-triazine.

Molecular Properties

Compound Name3-chloro-5-(4-methylpyrimidin-2-yl)sulfanyl-1,2,4-triazine
PubChem CID115000469
Molecular FormulaC8H6ClN5S
Molecular Weight239.69 g/mol
Exact Mass239.00
IUPAC Name3-chloro-5-(4-methylpyrimidin-2-yl)sulfanyl-1,2,4-triazine
SMILESCc1ccnc(Sc2cnnc(Cl)n2)n1
InChIInChI=1S/C8H6ClN5S/c1-5-2-3-10-8(12-5)15-6-4-11-14-7(9)13-6/h2-4H,1H3
InChIKeyQCIRCCBWVIFNAX-UHFFFAOYSA-N
XLogP1.77
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.69
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(4-methylpyrimidin-2-yl)sulfanyl-1,2,4-triazine?
The IUPAC name of 3-chloro-5-(4-methylpyrimidin-2-yl)sulfanyl-1,2,4-triazine (CID 115000469) is 3-chloro-5-(4-methylpyrimidin-2-yl)sulfanyl-1,2,4-triazine.
What is the SMILES notation for 3-chloro-5-(4-methylpyrimidin-2-yl)sulfanyl-1,2,4-triazine?
The canonical SMILES for 3-chloro-5-(4-methylpyrimidin-2-yl)sulfanyl-1,2,4-triazine is Cc1ccnc(Sc2cnnc(Cl)n2)n1.
What is the InChIKey of 3-chloro-5-(4-methylpyrimidin-2-yl)sulfanyl-1,2,4-triazine?
The InChIKey is QCIRCCBWVIFNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN5S/c1-5-2-3-10-8(12-5)15-6-4-11-14-7(9)13-6/h2-4H,1H3.
What are the key properties of 3-chloro-5-(4-methylpyrimidin-2-yl)sulfanyl-1,2,4-triazine?
3-chloro-5-(4-methylpyrimidin-2-yl)sulfanyl-1,2,4-triazine has a molecular weight of 239.69 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(4-methylpyrimidin-2-yl)sulfanyl-1,2,4-triazine is sourced from PubChem (CID 115000469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).