3-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]-5-[(sulfinoamino)methyl]pyridine

C20H24N6O2S — CID 155092225

IUPAC3-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]-5-[(sulfinoamino)methyl]pyridine
SMILESO=S(O)NCc1cncc(C2CCN(Cc3cn(-c4ccccc4)nn3)CC2)c1
InChIInChI=1S/C20H24N6O2S/c27-29(28)22-12-16-10-18(13-21-11-16)17-6-8-25(9-7-17)14-19-15-26(24-23-19)20-4-2-1-3-5-20/h1-5,10-11,13,15,17,22H,6-9,12,14H2,(H,27,28)
InChIKeyVIJYVQLTGFLEQU-UHFFFAOYSA-N
MW412.52 g/mol
LogP2.27
Rot. Bonds7

About 3-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]-5-[(sulfinoamino)methyl]pyridine

3-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]-5-[(sulfinoamino)methyl]pyridine (PubChem CID 155092225) has the molecular formula C20H24N6O2S and a molecular weight of 412.52 g/mol. Its IUPAC name is 3-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]-5-[(sulfinoamino)methyl]pyridine.

Molecular Properties

Compound Name3-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]-5-[(sulfinoamino)methyl]pyridine
PubChem CID155092225
Molecular FormulaC20H24N6O2S
Molecular Weight412.52 g/mol
Exact Mass412.17
IUPAC Name3-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]-5-[(sulfinoamino)methyl]pyridine
SMILESO=S(O)NCc1cncc(C2CCN(Cc3cn(-c4ccccc4)nn3)CC2)c1
InChIInChI=1S/C20H24N6O2S/c27-29(28)22-12-16-10-18(13-21-11-16)17-6-8-25(9-7-17)14-19-15-26(24-23-19)20-4-2-1-3-5-20/h1-5,10-11,13,15,17,22H,6-9,12,14H2,(H,27,28)
InChIKeyVIJYVQLTGFLEQU-UHFFFAOYSA-N
XLogP2.27
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.27
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

N-[5-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]-3-pyridinyl]propanamide
CID 118173523
3-[[4-[[4-[3-[(sulfinoamino)methyl]phenyl]piperidin-1-yl]methyl]triazol-1-yl]methyl]pyridine
CID 155092217
1-[(1-benzylimidazol-4-yl)methyl]-4-[3-[(sulfinoamino)methyl]phenyl]piperidine
CID 155092219
2-[1-[4-[[4-[3-[(sulfinoamino)methyl]phenyl]piperidin-1-yl]methyl]triazol-1-yl]ethyl]pyridine
CID 155092253
6-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine
CID 118173476
6-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]-1H-benzimidazole
CID 118173370
1-(cyclopropylmethyl)-4-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]piperidine
CID 154817894
1-[[1-(4,4-difluorocyclohexyl)triazol-4-yl]methyl]-4-[3-[(sulfinatoamino)methyl]phenyl]piperidine
CID 155092244
(2R)-1-[4-[(1-phenyltriazol-4-yl)methyl]piperazin-1-yl]propan-2-ol
CID 95610792
N-[3-[4-[(1-phenyltriazol-4-yl)methyl]piperazin-1-yl]phenyl]cyclopropanesulfonamide
CID 118166837
1-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-4-(3-methoxyphenyl)piperidine
CID 118168622
4-[[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-phenyltriazole
CID 56898354

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]-5-[(sulfinoamino)methyl]pyridine?
The IUPAC name of 3-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]-5-[(sulfinoamino)methyl]pyridine (CID 155092225) is 3-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]-5-[(sulfinoamino)methyl]pyridine.
What is the SMILES notation for 3-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]-5-[(sulfinoamino)methyl]pyridine?
The canonical SMILES for 3-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]-5-[(sulfinoamino)methyl]pyridine is O=S(O)NCc1cncc(C2CCN(Cc3cn(-c4ccccc4)nn3)CC2)c1.
What is the InChIKey of 3-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]-5-[(sulfinoamino)methyl]pyridine?
The InChIKey is VIJYVQLTGFLEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2S/c27-29(28)22-12-16-10-18(13-21-11-16)17-6-8-25(9-7-17)14-19-15-26(24-23-19)20-4-2-1-3-5-20/h1-5,10-11,13,15,17,22H,6-9,12,14H2,(H,27,28).
What are the key properties of 3-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]-5-[(sulfinoamino)methyl]pyridine?
3-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]-5-[(sulfinoamino)methyl]pyridine has a molecular weight of 412.52 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]-5-[(sulfinoamino)methyl]pyridine is sourced from PubChem (CID 155092225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).