3-[[4-[[4-[3-[(sulfinoamino)methyl]phenyl]piperidin-1-yl]methyl]triazol-1-yl]methyl]pyridine

C21H26N6O2S — CID 155092217

IUPAC3-[[4-[[4-[3-[(sulfinoamino)methyl]phenyl]piperidin-1-yl]methyl]triazol-1-yl]methyl]pyridine
SMILESO=S(O)NCc1cccc(C2CCN(Cc3cn(Cc4cccnc4)nn3)CC2)c1
InChIInChI=1S/C21H26N6O2S/c28-30(29)23-13-17-3-1-5-20(11-17)19-6-9-26(10-7-19)15-21-16-27(25-24-21)14-18-4-2-8-22-12-18/h1-5,8,11-12,16,19,23H,6-7,9-10,13-15H2,(H,28,29)
InChIKeyNYDQXXNOXYHSRK-UHFFFAOYSA-N
MW426.55 g/mol
LogP2.33
Rot. Bonds8

About 3-[[4-[[4-[3-[(sulfinoamino)methyl]phenyl]piperidin-1-yl]methyl]triazol-1-yl]methyl]pyridine

3-[[4-[[4-[3-[(sulfinoamino)methyl]phenyl]piperidin-1-yl]methyl]triazol-1-yl]methyl]pyridine (PubChem CID 155092217) has the molecular formula C21H26N6O2S and a molecular weight of 426.55 g/mol. Its IUPAC name is 3-[[4-[[4-[3-[(sulfinoamino)methyl]phenyl]piperidin-1-yl]methyl]triazol-1-yl]methyl]pyridine.

Molecular Properties

Compound Name3-[[4-[[4-[3-[(sulfinoamino)methyl]phenyl]piperidin-1-yl]methyl]triazol-1-yl]methyl]pyridine
PubChem CID155092217
Molecular FormulaC21H26N6O2S
Molecular Weight426.55 g/mol
Exact Mass426.18
IUPAC Name3-[[4-[[4-[3-[(sulfinoamino)methyl]phenyl]piperidin-1-yl]methyl]triazol-1-yl]methyl]pyridine
SMILESO=S(O)NCc1cccc(C2CCN(Cc3cn(Cc4cccnc4)nn3)CC2)c1
InChIInChI=1S/C21H26N6O2S/c28-30(29)23-13-17-3-1-5-20(11-17)19-6-9-26(10-7-19)15-21-16-27(25-24-21)14-18-4-2-8-22-12-18/h1-5,8,11-12,16,19,23H,6-7,9-10,13-15H2,(H,28,29)
InChIKeyNYDQXXNOXYHSRK-UHFFFAOYSA-N
XLogP2.33
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-[1-[4-[[4-[3-[(sulfinoamino)methyl]phenyl]piperidin-1-yl]methyl]triazol-1-yl]ethyl]pyridine
CID 155092253
3-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]-5-[(sulfinoamino)methyl]pyridine
CID 155092225
1-[(1-benzylimidazol-4-yl)methyl]-4-[3-[(sulfinoamino)methyl]phenyl]piperidine
CID 155092219
3-[1-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]piperidin-4-yl]phenol
CID 118173363
1-[[1-(4,4-difluorocyclohexyl)triazol-4-yl]methyl]-4-[3-[(sulfinatoamino)methyl]phenyl]piperidine
CID 155092244
5-fluoro-2-[[4-[[4-(3-nitrosophenyl)piperidin-1-yl]methyl]triazol-1-yl]methyl]pyridine
CID 155107647
3-fluoro-2-[[4-[[4-(3-methoxyphenyl)piperidin-1-yl]methyl]triazol-1-yl]methyl]pyridine
CID 118168648
3-[1-[[1-[(6-fluoro-2-pyridinyl)methyl]triazol-4-yl]methyl]piperidin-4-yl]phenol
CID 118173597
3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyridine
CID 16674606
N-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]propan-2-amine
CID 66194729
[3-[1-[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]piperidin-4-yl]phenyl] (2S)-2-amino-3-methylbutanoate
CID 118168611
N-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]pyrazin-2-amine
CID 99795955

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-[3-[(sulfinoamino)methyl]phenyl]piperidin-1-yl]methyl]triazol-1-yl]methyl]pyridine?
The IUPAC name of 3-[[4-[[4-[3-[(sulfinoamino)methyl]phenyl]piperidin-1-yl]methyl]triazol-1-yl]methyl]pyridine (CID 155092217) is 3-[[4-[[4-[3-[(sulfinoamino)methyl]phenyl]piperidin-1-yl]methyl]triazol-1-yl]methyl]pyridine.
What is the SMILES notation for 3-[[4-[[4-[3-[(sulfinoamino)methyl]phenyl]piperidin-1-yl]methyl]triazol-1-yl]methyl]pyridine?
The canonical SMILES for 3-[[4-[[4-[3-[(sulfinoamino)methyl]phenyl]piperidin-1-yl]methyl]triazol-1-yl]methyl]pyridine is O=S(O)NCc1cccc(C2CCN(Cc3cn(Cc4cccnc4)nn3)CC2)c1.
What is the InChIKey of 3-[[4-[[4-[3-[(sulfinoamino)methyl]phenyl]piperidin-1-yl]methyl]triazol-1-yl]methyl]pyridine?
The InChIKey is NYDQXXNOXYHSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2S/c28-30(29)23-13-17-3-1-5-20(11-17)19-6-9-26(10-7-19)15-21-16-27(25-24-21)14-18-4-2-8-22-12-18/h1-5,8,11-12,16,19,23H,6-7,9-10,13-15H2,(H,28,29).
What are the key properties of 3-[[4-[[4-[3-[(sulfinoamino)methyl]phenyl]piperidin-1-yl]methyl]triazol-1-yl]methyl]pyridine?
3-[[4-[[4-[3-[(sulfinoamino)methyl]phenyl]piperidin-1-yl]methyl]triazol-1-yl]methyl]pyridine has a molecular weight of 426.55 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-[3-[(sulfinoamino)methyl]phenyl]piperidin-1-yl]methyl]triazol-1-yl]methyl]pyridine is sourced from PubChem (CID 155092217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).