2-chloro-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine

C11H9ClN8S — CID 62866348

IUPAC2-chloro-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine
SMILESCc1cc(C)nc(Sc2nc(Cl)nc(-n3cncn3)n2)n1
InChIInChI=1S/C11H9ClN8S/c1-6-3-7(2)16-10(15-6)21-11-18-8(12)17-9(19-11)20-5-13-4-14-20/h3-5H,1-2H3
InChIKeyKEWYRDDCDSQIAV-UHFFFAOYSA-N
MW320.77 g/mol
LogP1.66
Rot. Bonds3

About 2-chloro-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine

2-chloro-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine (PubChem CID 62866348) has the molecular formula C11H9ClN8S and a molecular weight of 320.77 g/mol. Its IUPAC name is 2-chloro-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine
PubChem CID62866348
Molecular FormulaC11H9ClN8S
Molecular Weight320.77 g/mol
Exact Mass320.04
IUPAC Name2-chloro-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine
SMILESCc1cc(C)nc(Sc2nc(Cl)nc(-n3cncn3)n2)n1
InChIInChI=1S/C11H9ClN8S/c1-6-3-7(2)16-10(15-6)21-11-18-8(12)17-9(19-11)20-5-13-4-14-20/h3-5H,1-2H3
InChIKeyKEWYRDDCDSQIAV-UHFFFAOYSA-N
XLogP1.66
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.77
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine?
The IUPAC name of 2-chloro-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine (CID 62866348) is 2-chloro-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine?
The canonical SMILES for 2-chloro-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine is Cc1cc(C)nc(Sc2nc(Cl)nc(-n3cncn3)n2)n1.
What is the InChIKey of 2-chloro-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine?
The InChIKey is KEWYRDDCDSQIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN8S/c1-6-3-7(2)16-10(15-6)21-11-18-8(12)17-9(19-11)20-5-13-4-14-20/h3-5H,1-2H3.
What are the key properties of 2-chloro-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine?
2-chloro-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine has a molecular weight of 320.77 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine is sourced from PubChem (CID 62866348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).