3-cyclobutyl-5-[[(R)-(2,6-dimethoxyphenyl)sulfinyl]methyl]-4-methyl-1,2,4-triazole

C16H21N3O3S — CID 124627633

IUPAC3-cyclobutyl-5-[[(R)-(2,6-dimethoxyphenyl)sulfinyl]methyl]-4-methyl-1,2,4-triazole
SMILESCOc1cccc(OC)c1[S@](=O)Cc1nnc(C2CCC2)n1C
InChIInChI=1S/C16H21N3O3S/c1-19-14(17-18-16(19)11-6-4-7-11)10-23(20)15-12(21-2)8-5-9-13(15)22-3/h5,8-9,11H,4,6-7,10H2,1-3H3/t23-/m1/s1
InChIKeySOGZOIZYMXIRGK-HSZRJFAPSA-N
MW335.43 g/mol
LogP2.41
Rot. Bonds6

About 3-cyclobutyl-5-[[(R)-(2,6-dimethoxyphenyl)sulfinyl]methyl]-4-methyl-1,2,4-triazole

3-cyclobutyl-5-[[(R)-(2,6-dimethoxyphenyl)sulfinyl]methyl]-4-methyl-1,2,4-triazole (PubChem CID 124627633) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 3-cyclobutyl-5-[[(R)-(2,6-dimethoxyphenyl)sulfinyl]methyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclobutyl-5-[[(R)-(2,6-dimethoxyphenyl)sulfinyl]methyl]-4-methyl-1,2,4-triazole
PubChem CID124627633
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name3-cyclobutyl-5-[[(R)-(2,6-dimethoxyphenyl)sulfinyl]methyl]-4-methyl-1,2,4-triazole
SMILESCOc1cccc(OC)c1[S@](=O)Cc1nnc(C2CCC2)n1C
InChIInChI=1S/C16H21N3O3S/c1-19-14(17-18-16(19)11-6-4-7-11)10-23(20)15-12(21-2)8-5-9-13(15)22-3/h5,8-9,11H,4,6-7,10H2,1-3H3/t23-/m1/s1
InChIKeySOGZOIZYMXIRGK-HSZRJFAPSA-N
XLogP2.41
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-5-[[(R)-(2,6-dimethoxyphenyl)sulfinyl]methyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-cyclobutyl-5-[[(R)-(2,6-dimethoxyphenyl)sulfinyl]methyl]-4-methyl-1,2,4-triazole (CID 124627633) is 3-cyclobutyl-5-[[(R)-(2,6-dimethoxyphenyl)sulfinyl]methyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-cyclobutyl-5-[[(R)-(2,6-dimethoxyphenyl)sulfinyl]methyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-cyclobutyl-5-[[(R)-(2,6-dimethoxyphenyl)sulfinyl]methyl]-4-methyl-1,2,4-triazole is COc1cccc(OC)c1[S@](=O)Cc1nnc(C2CCC2)n1C.
What is the InChIKey of 3-cyclobutyl-5-[[(R)-(2,6-dimethoxyphenyl)sulfinyl]methyl]-4-methyl-1,2,4-triazole?
The InChIKey is SOGZOIZYMXIRGK-HSZRJFAPSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-19-14(17-18-16(19)11-6-4-7-11)10-23(20)15-12(21-2)8-5-9-13(15)22-3/h5,8-9,11H,4,6-7,10H2,1-3H3/t23-/m1/s1.
What are the key properties of 3-cyclobutyl-5-[[(R)-(2,6-dimethoxyphenyl)sulfinyl]methyl]-4-methyl-1,2,4-triazole?
3-cyclobutyl-5-[[(R)-(2,6-dimethoxyphenyl)sulfinyl]methyl]-4-methyl-1,2,4-triazole has a molecular weight of 335.43 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-5-[[(R)-(2,6-dimethoxyphenyl)sulfinyl]methyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 124627633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).