4-[5-(3-ethylsulfonyl-2-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]pyrimidine

C14H14N6O2S — CID 135279645

IUPAC4-[5-(3-ethylsulfonyl-2-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]pyrimidine
SMILESCCS(=O)(=O)c1cccnc1-c1nnc(-c2ccncn2)n1C
InChIInChI=1S/C14H14N6O2S/c1-3-23(21,22)11-5-4-7-16-12(11)14-19-18-13(20(14)2)10-6-8-15-9-17-10/h4-9H,3H2,1-2H3
InChIKeyFPZFYKHMEMIFCS-UHFFFAOYSA-N
MW330.37 g/mol
LogP1.13
Rot. Bonds4

About 4-[5-(3-ethylsulfonyl-2-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]pyrimidine

4-[5-(3-ethylsulfonyl-2-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]pyrimidine (PubChem CID 135279645) has the molecular formula C14H14N6O2S and a molecular weight of 330.37 g/mol. Its IUPAC name is 4-[5-(3-ethylsulfonyl-2-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]pyrimidine.

Molecular Properties

Compound Name4-[5-(3-ethylsulfonyl-2-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]pyrimidine
PubChem CID135279645
Molecular FormulaC14H14N6O2S
Molecular Weight330.37 g/mol
Exact Mass330.09
IUPAC Name4-[5-(3-ethylsulfonyl-2-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]pyrimidine
SMILESCCS(=O)(=O)c1cccnc1-c1nnc(-c2ccncn2)n1C
InChIInChI=1S/C14H14N6O2S/c1-3-23(21,22)11-5-4-7-16-12(11)14-19-18-13(20(14)2)10-6-8-15-9-17-10/h4-9H,3H2,1-2H3
InChIKeyFPZFYKHMEMIFCS-UHFFFAOYSA-N
XLogP1.13
TPSA103.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-ethylsulfonyl-2-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]pyrimidine?
The IUPAC name of 4-[5-(3-ethylsulfonyl-2-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]pyrimidine (CID 135279645) is 4-[5-(3-ethylsulfonyl-2-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]pyrimidine.
What is the SMILES notation for 4-[5-(3-ethylsulfonyl-2-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]pyrimidine?
The canonical SMILES for 4-[5-(3-ethylsulfonyl-2-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]pyrimidine is CCS(=O)(=O)c1cccnc1-c1nnc(-c2ccncn2)n1C.
What is the InChIKey of 4-[5-(3-ethylsulfonyl-2-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]pyrimidine?
The InChIKey is FPZFYKHMEMIFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O2S/c1-3-23(21,22)11-5-4-7-16-12(11)14-19-18-13(20(14)2)10-6-8-15-9-17-10/h4-9H,3H2,1-2H3.
What are the key properties of 4-[5-(3-ethylsulfonyl-2-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]pyrimidine?
4-[5-(3-ethylsulfonyl-2-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]pyrimidine has a molecular weight of 330.37 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-ethylsulfonyl-2-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]pyrimidine is sourced from PubChem (CID 135279645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).