2-methyl-6-[2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine

C18H25N5S — CID 121496231

IUPAC2-methyl-6-[2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine
SMILESC=CCn1c(SCCc2cccc(C)n2)nnc1C1CCNCC1
InChIInChI=1S/C18H25N5S/c1-3-12-23-17(15-7-10-19-11-8-15)21-22-18(23)24-13-9-16-6-4-5-14(2)20-16/h3-6,15,19H,1,7-13H2,2H3
InChIKeyZYWXMFCRGGTBDH-UHFFFAOYSA-N
MW343.50 g/mol
LogP2.97
Rot. Bonds7

About 2-methyl-6-[2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine

2-methyl-6-[2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine (PubChem CID 121496231) has the molecular formula C18H25N5S and a molecular weight of 343.50 g/mol. Its IUPAC name is 2-methyl-6-[2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine.

Molecular Properties

Compound Name2-methyl-6-[2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine
PubChem CID121496231
Molecular FormulaC18H25N5S
Molecular Weight343.50 g/mol
Exact Mass343.18
IUPAC Name2-methyl-6-[2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine
SMILESC=CCn1c(SCCc2cccc(C)n2)nnc1C1CCNCC1
InChIInChI=1S/C18H25N5S/c1-3-12-23-17(15-7-10-19-11-8-15)21-22-18(23)24-13-9-16-6-4-5-14(2)20-16/h3-6,15,19H,1,7-13H2,2H3
InChIKeyZYWXMFCRGGTBDH-UHFFFAOYSA-N
XLogP2.97
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-methyl-6-[2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine with MolForge

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Related Compounds

2-methyl-6-[2-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine
CID 126433916
2,5-dimethyl-4-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole;hydrochloride
CID 154905834
(2R)-2-methyl-3-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol;hydrochloride
CID 154905547
4-[5-[2-(oxolan-3-yl)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidine;hydrochloride
CID 154906233
N-tert-butyl-2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 121498778
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
CID 132891259
4-[5-[[(2S)-oxan-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidine
CID 126426357
(3R)-3-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiane 1,1-dioxide
CID 126449740
3-(methoxymethyl)-5-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride
CID 154906531
1-[2-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]phenyl]ethanone
CID 112784359
4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(2-methylphenyl)-1,3-thiazol-2-amine
CID 78764327
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanol
CID 111476260

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine?
The IUPAC name of 2-methyl-6-[2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine (CID 121496231) is 2-methyl-6-[2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine.
What is the SMILES notation for 2-methyl-6-[2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine?
The canonical SMILES for 2-methyl-6-[2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine is C=CCn1c(SCCc2cccc(C)n2)nnc1C1CCNCC1.
What is the InChIKey of 2-methyl-6-[2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine?
The InChIKey is ZYWXMFCRGGTBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5S/c1-3-12-23-17(15-7-10-19-11-8-15)21-22-18(23)24-13-9-16-6-4-5-14(2)20-16/h3-6,15,19H,1,7-13H2,2H3.
What are the key properties of 2-methyl-6-[2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine?
2-methyl-6-[2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine has a molecular weight of 343.50 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridine is sourced from PubChem (CID 121496231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).