3-methyl-4-[5-(methylsulfonylmethyl)-3-propan-2-yl-1,2,4-triazol-1-yl]pyridine

C13H18N4O2S — CID 50974992

IUPAC3-methyl-4-[5-(methylsulfonylmethyl)-3-propan-2-yl-1,2,4-triazol-1-yl]pyridine
SMILESCc1cnccc1-n1nc(C(C)C)nc1CS(C)(=O)=O
InChIInChI=1S/C13H18N4O2S/c1-9(2)13-15-12(8-20(4,18)19)17(16-13)11-5-6-14-7-10(11)3/h5-7,9H,8H2,1-4H3
InChIKeyIOFCOFIJWSWZRP-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.64
Rot. Bonds4

About 3-methyl-4-[5-(methylsulfonylmethyl)-3-propan-2-yl-1,2,4-triazol-1-yl]pyridine

3-methyl-4-[5-(methylsulfonylmethyl)-3-propan-2-yl-1,2,4-triazol-1-yl]pyridine (PubChem CID 50974992) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 3-methyl-4-[5-(methylsulfonylmethyl)-3-propan-2-yl-1,2,4-triazol-1-yl]pyridine.

Molecular Properties

Compound Name3-methyl-4-[5-(methylsulfonylmethyl)-3-propan-2-yl-1,2,4-triazol-1-yl]pyridine
PubChem CID50974992
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name3-methyl-4-[5-(methylsulfonylmethyl)-3-propan-2-yl-1,2,4-triazol-1-yl]pyridine
SMILESCc1cnccc1-n1nc(C(C)C)nc1CS(C)(=O)=O
InChIInChI=1S/C13H18N4O2S/c1-9(2)13-15-12(8-20(4,18)19)17(16-13)11-5-6-14-7-10(11)3/h5-7,9H,8H2,1-4H3
InChIKeyIOFCOFIJWSWZRP-UHFFFAOYSA-N
XLogP1.64
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[5-(methylsulfonylmethyl)-3-propan-2-yl-1,2,4-triazol-1-yl]pyridine?
The IUPAC name of 3-methyl-4-[5-(methylsulfonylmethyl)-3-propan-2-yl-1,2,4-triazol-1-yl]pyridine (CID 50974992) is 3-methyl-4-[5-(methylsulfonylmethyl)-3-propan-2-yl-1,2,4-triazol-1-yl]pyridine.
What is the SMILES notation for 3-methyl-4-[5-(methylsulfonylmethyl)-3-propan-2-yl-1,2,4-triazol-1-yl]pyridine?
The canonical SMILES for 3-methyl-4-[5-(methylsulfonylmethyl)-3-propan-2-yl-1,2,4-triazol-1-yl]pyridine is Cc1cnccc1-n1nc(C(C)C)nc1CS(C)(=O)=O.
What is the InChIKey of 3-methyl-4-[5-(methylsulfonylmethyl)-3-propan-2-yl-1,2,4-triazol-1-yl]pyridine?
The InChIKey is IOFCOFIJWSWZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-9(2)13-15-12(8-20(4,18)19)17(16-13)11-5-6-14-7-10(11)3/h5-7,9H,8H2,1-4H3.
What are the key properties of 3-methyl-4-[5-(methylsulfonylmethyl)-3-propan-2-yl-1,2,4-triazol-1-yl]pyridine?
3-methyl-4-[5-(methylsulfonylmethyl)-3-propan-2-yl-1,2,4-triazol-1-yl]pyridine has a molecular weight of 294.38 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[5-(methylsulfonylmethyl)-3-propan-2-yl-1,2,4-triazol-1-yl]pyridine is sourced from PubChem (CID 50974992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).