2-methyl-6-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzonitrile

C16H19N5O2S — CID 97340741

IUPAC2-methyl-6-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzonitrile
SMILESCc1cccc(S(=O)(=O)N2CCC[C@@H](Cn3cncn3)C2)c1C#N
InChIInChI=1S/C16H19N5O2S/c1-13-4-2-6-16(15(13)8-17)24(22,23)21-7-3-5-14(10-21)9-20-12-18-11-19-20/h2,4,6,11-12,14H,3,5,7,9-10H2,1H3/t14-/m0/s1
InChIKeyQISDYKZIPHSTFF-AWEZNQCLSA-N
MW345.43 g/mol
LogP1.56
Rot. Bonds4

About 2-methyl-6-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzonitrile

2-methyl-6-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 97340741) has the molecular formula C16H19N5O2S and a molecular weight of 345.43 g/mol. Its IUPAC name is 2-methyl-6-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-methyl-6-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzonitrile
PubChem CID97340741
Molecular FormulaC16H19N5O2S
Molecular Weight345.43 g/mol
Exact Mass345.13
IUPAC Name2-methyl-6-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzonitrile
SMILESCc1cccc(S(=O)(=O)N2CCC[C@@H](Cn3cncn3)C2)c1C#N
InChIInChI=1S/C16H19N5O2S/c1-13-4-2-6-16(15(13)8-17)24(22,23)21-7-3-5-14(10-21)9-20-12-18-11-19-20/h2,4,6,11-12,14H,3,5,7,9-10H2,1H3/t14-/m0/s1
InChIKeyQISDYKZIPHSTFF-AWEZNQCLSA-N
XLogP1.56
TPSA91.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-1-(3,4-dimethylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine
CID 97340777
(3S)-1-(3-fluoro-4-methylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine
CID 97340763
1-(3-propan-2-ylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine
CID 75517834
2-[(3R)-3-(ethoxymethyl)piperidin-1-yl]sulfonyl-6-fluorobenzonitrile
CID 95781642
1-[(3R)-1-(2-chloro-3-methylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 124688243
2-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-6-methylbenzonitrile;hydrochloride
CID 120665467
N-methyl-N-[(2-methylphenyl)methyl]-2-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide
CID 95342401
3-methyl-4-[(3S)-3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 124678602
3-ethyl-1-naphthalen-1-ylsulfonylpiperidine
CID 114795787
2-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]sulfonylbenzonitrile
CID 110638544
3-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-2-methylaniline
CID 106585706
2-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 62358133

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-methyl-6-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzonitrile (CID 97340741) is 2-methyl-6-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-methyl-6-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-methyl-6-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzonitrile is Cc1cccc(S(=O)(=O)N2CCC[C@@H](Cn3cncn3)C2)c1C#N.
What is the InChIKey of 2-methyl-6-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is QISDYKZIPHSTFF-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19N5O2S/c1-13-4-2-6-16(15(13)8-17)24(22,23)21-7-3-5-14(10-21)9-20-12-18-11-19-20/h2,4,6,11-12,14H,3,5,7,9-10H2,1H3/t14-/m0/s1.
What are the key properties of 2-methyl-6-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzonitrile?
2-methyl-6-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 345.43 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 97340741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).