(2R)-1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-2-phenylbutan-1-one

C16H20N4O3S — CID 124759739

IUPAC(2R)-1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-2-phenylbutan-1-one
SMILESCC[C@@H](C(=O)N1CC(S(=O)(=O)c2nncn2C)C1)c1ccccc1
InChIInChI=1S/C16H20N4O3S/c1-3-14(12-7-5-4-6-8-12)15(21)20-9-13(10-20)24(22,23)16-18-17-11-19(16)2/h4-8,11,13-14H,3,9-10H2,1-2H3/t14-/m1/s1
InChIKeyHQKUVZSRXFNHFB-CQSZACIVSA-N
MW348.43 g/mol
LogP0.99
Rot. Bonds5

About (2R)-1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-2-phenylbutan-1-one

(2R)-1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-2-phenylbutan-1-one (PubChem CID 124759739) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is (2R)-1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name(2R)-1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-2-phenylbutan-1-one
PubChem CID124759739
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name(2R)-1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-2-phenylbutan-1-one
SMILESCC[C@@H](C(=O)N1CC(S(=O)(=O)c2nncn2C)C1)c1ccccc1
InChIInChI=1S/C16H20N4O3S/c1-3-14(12-7-5-4-6-8-12)15(21)20-9-13(10-20)24(22,23)16-18-17-11-19(16)2/h4-8,11,13-14H,3,9-10H2,1-2H3/t14-/m1/s1
InChIKeyHQKUVZSRXFNHFB-CQSZACIVSA-N
XLogP0.99
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-2-phenylbutan-1-one?
The IUPAC name of (2R)-1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-2-phenylbutan-1-one (CID 124759739) is (2R)-1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-2-phenylbutan-1-one.
What is the SMILES notation for (2R)-1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-2-phenylbutan-1-one?
The canonical SMILES for (2R)-1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-2-phenylbutan-1-one is CC[C@@H](C(=O)N1CC(S(=O)(=O)c2nncn2C)C1)c1ccccc1.
What is the InChIKey of (2R)-1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-2-phenylbutan-1-one?
The InChIKey is HQKUVZSRXFNHFB-CQSZACIVSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-3-14(12-7-5-4-6-8-12)15(21)20-9-13(10-20)24(22,23)16-18-17-11-19(16)2/h4-8,11,13-14H,3,9-10H2,1-2H3/t14-/m1/s1.
What are the key properties of (2R)-1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-2-phenylbutan-1-one?
(2R)-1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-2-phenylbutan-1-one has a molecular weight of 348.43 g/mol, XLogP of 0.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 124759739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).