(3-methylsulfonylphenyl)-(3-propyltriazol-4-yl)methanone

C13H15N3O3S — CID 115802353

IUPAC(3-methylsulfonylphenyl)-(3-propyltriazol-4-yl)methanone
SMILESCCCn1nncc1C(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C13H15N3O3S/c1-3-7-16-12(9-14-15-16)13(17)10-5-4-6-11(8-10)20(2,18)19/h4-6,8-9H,3,7H2,1-2H3
InChIKeyBZDDWHAUYBXNBF-UHFFFAOYSA-N
MW293.35 g/mol
LogP1.32
Rot. Bonds5

About (3-methylsulfonylphenyl)-(3-propyltriazol-4-yl)methanone

(3-methylsulfonylphenyl)-(3-propyltriazol-4-yl)methanone (PubChem CID 115802353) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is (3-methylsulfonylphenyl)-(3-propyltriazol-4-yl)methanone.

Molecular Properties

Compound Name(3-methylsulfonylphenyl)-(3-propyltriazol-4-yl)methanone
PubChem CID115802353
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name(3-methylsulfonylphenyl)-(3-propyltriazol-4-yl)methanone
SMILESCCCn1nncc1C(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C13H15N3O3S/c1-3-7-16-12(9-14-15-16)13(17)10-5-4-6-11(8-10)20(2,18)19/h4-6,8-9H,3,7H2,1-2H3
InChIKeyBZDDWHAUYBXNBF-UHFFFAOYSA-N
XLogP1.32
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-propyltriazol-4-yl)-(3,4,5-trifluorophenyl)methanone
CID 114685686
1-(3-methylsulfonylphenyl)butan-1-one
CID 83957439
(1-ethyl-4-methoxypyrazol-5-yl)-(3-methylsulfonylphenyl)methanone
CID 115810193
(5-chlorothiophen-2-yl)-(3-propyltriazol-4-yl)methanone
CID 115802433
(3-propyltriazol-4-yl)-(1,3-thiazol-5-yl)methanone
CID 114686087
(3-methylsulfonylbenzoyl)azanium
CID 163693398
cyclopenten-1-yl-(3-propyltriazol-4-yl)methanone
CID 103448123
(4-ethoxyphenyl)-(3-methylsulfonylphenyl)methanone
CID 43338379
2-naphthalen-1-yl-1-(3-propyltriazol-4-yl)ethanone
CID 105129405
2-amino-2-phenyl-1-(3-propyltriazol-4-yl)ethanone
CID 114691818
(5-methoxy-3-pyridinyl)-(3-methylsulfonylphenyl)methanone
CID 115793456
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528708

Frequently Asked Questions

What is the IUPAC name of (3-methylsulfonylphenyl)-(3-propyltriazol-4-yl)methanone?
The IUPAC name of (3-methylsulfonylphenyl)-(3-propyltriazol-4-yl)methanone (CID 115802353) is (3-methylsulfonylphenyl)-(3-propyltriazol-4-yl)methanone.
What is the SMILES notation for (3-methylsulfonylphenyl)-(3-propyltriazol-4-yl)methanone?
The canonical SMILES for (3-methylsulfonylphenyl)-(3-propyltriazol-4-yl)methanone is CCCn1nncc1C(=O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of (3-methylsulfonylphenyl)-(3-propyltriazol-4-yl)methanone?
The InChIKey is BZDDWHAUYBXNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-3-7-16-12(9-14-15-16)13(17)10-5-4-6-11(8-10)20(2,18)19/h4-6,8-9H,3,7H2,1-2H3.
What are the key properties of (3-methylsulfonylphenyl)-(3-propyltriazol-4-yl)methanone?
(3-methylsulfonylphenyl)-(3-propyltriazol-4-yl)methanone has a molecular weight of 293.35 g/mol, XLogP of 1.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylsulfonylphenyl)-(3-propyltriazol-4-yl)methanone is sourced from PubChem (CID 115802353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).