[3-methyl-4-[4-(2H-triazol-4-yl)phenyl]sulfinylpiperazin-1-yl]-phenylmethanone

C20H21N5O2S — CID 143536838

IUPAC[3-methyl-4-[4-(2H-triazol-4-yl)phenyl]sulfinylpiperazin-1-yl]-phenylmethanone
SMILESCC1CN(C(=O)c2ccccc2)CCN1S(=O)c1ccc(-c2cn[nH]n2)cc1
InChIInChI=1S/C20H21N5O2S/c1-15-14-24(20(26)17-5-3-2-4-6-17)11-12-25(15)28(27)18-9-7-16(8-10-18)19-13-21-23-22-19/h2-10,13,15H,11-12,14H2,1H3,(H,21,22,23)
InChIKeyZFOCWOAZIGEHDK-UHFFFAOYSA-N
MW395.49 g/mol
LogP2.34
Rot. Bonds4

About [3-methyl-4-[4-(2H-triazol-4-yl)phenyl]sulfinylpiperazin-1-yl]-phenylmethanone

[3-methyl-4-[4-(2H-triazol-4-yl)phenyl]sulfinylpiperazin-1-yl]-phenylmethanone (PubChem CID 143536838) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is [3-methyl-4-[4-(2H-triazol-4-yl)phenyl]sulfinylpiperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-methyl-4-[4-(2H-triazol-4-yl)phenyl]sulfinylpiperazin-1-yl]-phenylmethanone
PubChem CID143536838
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC Name[3-methyl-4-[4-(2H-triazol-4-yl)phenyl]sulfinylpiperazin-1-yl]-phenylmethanone
SMILESCC1CN(C(=O)c2ccccc2)CCN1S(=O)c1ccc(-c2cn[nH]n2)cc1
InChIInChI=1S/C20H21N5O2S/c1-15-14-24(20(26)17-5-3-2-4-6-17)11-12-25(15)28(27)18-9-7-16(8-10-18)19-13-21-23-22-19/h2-10,13,15H,11-12,14H2,1H3,(H,21,22,23)
InChIKeyZFOCWOAZIGEHDK-UHFFFAOYSA-N
XLogP2.34
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(dimethylsulfamoyl)-N-[4-(5-phenyltriazol-1-yl)phenyl]benzamide
CID 4172772
N-[4-(5-phenyl-1H-1,2,3-triazol-1-yl)phenyl]-4-(piperidine-1-sulfonyl)benzamide
CID 5109873
4-(Diethylsulfamoyl)-N-[4-(5-phenyl-1H-1,2,3-triazol-1-YL)phenyl]benzamide
CID 5112794
(3-(4-phenyl-1H-1,2,3-triazol-1-yl)azetidin-1-yl)(4-(pyrrolidin-1-ylsulfonyl)phenyl)methanone
CID 91624955
N-methyl-4-(1-piperazinylsulfonyl)-N-(1H-pyrazol-3-ylmethyl)benzamide hydrochloride
CID 70783979
1-[4-[3-(2H-triazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 87644197
3,4-difluoro-N-[[3-[4-[2-(2H-triazol-4-yl)propan-2-ylsulfamoyl]phenyl]phenyl]methyl]benzamide
CID 129158469
4-[4-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]triazol-2-yl]sulfonyl-N-prop-2-ynylbenzamide
CID 155213285
4-[4-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]triazol-1-yl]sulfonyl-N-prop-2-ynylbenzamide
CID 155213407
4-[4-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]triazol-2-yl]sulfonyl-N-prop-2-ynylbenzamide
CID 155213630
4-[4-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]triazol-1-yl]sulfonyl-N-prop-2-ynylbenzamide
CID 155213672
4-[4-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]triazol-1-yl]sulfonyl-N-propylbenzamide
CID 169655202

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[4-(2H-triazol-4-yl)phenyl]sulfinylpiperazin-1-yl]-phenylmethanone?
The IUPAC name of [3-methyl-4-[4-(2H-triazol-4-yl)phenyl]sulfinylpiperazin-1-yl]-phenylmethanone (CID 143536838) is [3-methyl-4-[4-(2H-triazol-4-yl)phenyl]sulfinylpiperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [3-methyl-4-[4-(2H-triazol-4-yl)phenyl]sulfinylpiperazin-1-yl]-phenylmethanone?
The canonical SMILES for [3-methyl-4-[4-(2H-triazol-4-yl)phenyl]sulfinylpiperazin-1-yl]-phenylmethanone is CC1CN(C(=O)c2ccccc2)CCN1S(=O)c1ccc(-c2cn[nH]n2)cc1.
What is the InChIKey of [3-methyl-4-[4-(2H-triazol-4-yl)phenyl]sulfinylpiperazin-1-yl]-phenylmethanone?
The InChIKey is ZFOCWOAZIGEHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-15-14-24(20(26)17-5-3-2-4-6-17)11-12-25(15)28(27)18-9-7-16(8-10-18)19-13-21-23-22-19/h2-10,13,15H,11-12,14H2,1H3,(H,21,22,23).
What are the key properties of [3-methyl-4-[4-(2H-triazol-4-yl)phenyl]sulfinylpiperazin-1-yl]-phenylmethanone?
[3-methyl-4-[4-(2H-triazol-4-yl)phenyl]sulfinylpiperazin-1-yl]-phenylmethanone has a molecular weight of 395.49 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[4-(2H-triazol-4-yl)phenyl]sulfinylpiperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 143536838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).