2-[[4-(2,5-dimethylphenoxy)piperidin-1-yl]methyl]-4-(2-pyridin-2-ylethyl)-1,2,4-triazole-3-thione

C23H29N5OS — CID 56522510

IUPAC2-[[4-(2,5-dimethylphenoxy)piperidin-1-yl]methyl]-4-(2-pyridin-2-ylethyl)-1,2,4-triazole-3-thione
SMILESCc1ccc(C)c(OC2CCN(Cn3ncn(CCc4ccccn4)c3=S)CC2)c1
InChIInChI=1S/C23H29N5OS/c1-18-6-7-19(2)22(15-18)29-21-9-12-26(13-10-21)17-28-23(30)27(16-25-28)14-8-20-5-3-4-11-24-20/h3-7,11,15-16,21H,8-10,12-14,17H2,1-2H3
InChIKeyRBYWKULCYVRQRP-UHFFFAOYSA-N
MW423.59 g/mol
LogP4.17
Rot. Bonds7

About 2-[[4-(2,5-dimethylphenoxy)piperidin-1-yl]methyl]-4-(2-pyridin-2-ylethyl)-1,2,4-triazole-3-thione

2-[[4-(2,5-dimethylphenoxy)piperidin-1-yl]methyl]-4-(2-pyridin-2-ylethyl)-1,2,4-triazole-3-thione (PubChem CID 56522510) has the molecular formula C23H29N5OS and a molecular weight of 423.59 g/mol. Its IUPAC name is 2-[[4-(2,5-dimethylphenoxy)piperidin-1-yl]methyl]-4-(2-pyridin-2-ylethyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[4-(2,5-dimethylphenoxy)piperidin-1-yl]methyl]-4-(2-pyridin-2-ylethyl)-1,2,4-triazole-3-thione
PubChem CID56522510
Molecular FormulaC23H29N5OS
Molecular Weight423.59 g/mol
Exact Mass423.21
IUPAC Name2-[[4-(2,5-dimethylphenoxy)piperidin-1-yl]methyl]-4-(2-pyridin-2-ylethyl)-1,2,4-triazole-3-thione
SMILESCc1ccc(C)c(OC2CCN(Cn3ncn(CCc4ccccn4)c3=S)CC2)c1
InChIInChI=1S/C23H29N5OS/c1-18-6-7-19(2)22(15-18)29-21-9-12-26(13-10-21)17-28-23(30)27(16-25-28)14-8-20-5-3-4-11-24-20/h3-7,11,15-16,21H,8-10,12-14,17H2,1-2H3
InChIKeyRBYWKULCYVRQRP-UHFFFAOYSA-N
XLogP4.17
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.59
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]methyl]-4-(2-pyridin-2-ylethyl)-1,2,4-triazole-3-thione
CID 56522379
1-(2,4-dimethylphenyl)sulfonyl-4-(2-pyridin-2-ylethyl)piperazine
CID 17408313
(2S)-1-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 94624231
[4-(2,5-dimethylphenoxy)piperidin-1-yl]-(1-methylimidazol-4-yl)methanone
CID 145375199
2-(5-methyl-2-propan-2-ylphenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone;hydrochloride
CID 52984767
4-(2,5-dimethylphenoxy)-1-(piperidin-4-ylmethyl)piperidine;hydrochloride
CID 119930875
N,4-dimethyl-N-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]benzenesulfonamide
CID 47090107
1-[2-(1-methylpiperidin-4-yl)oxyphenyl]-3-(3-pyridin-2-ylpropyl)urea
CID 118775035
2,5-dimethyl-N-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide
CID 16888133
methyl 1-(2-pyridin-2-ylethyl)piperidine-4-carboxylate
CID 60648150
N-[2-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-2-oxoethyl]benzamide
CID 60574366
N-[(2-methylphenyl)methyl]-2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxybenzamide
CID 42567850

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,5-dimethylphenoxy)piperidin-1-yl]methyl]-4-(2-pyridin-2-ylethyl)-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[4-(2,5-dimethylphenoxy)piperidin-1-yl]methyl]-4-(2-pyridin-2-ylethyl)-1,2,4-triazole-3-thione (CID 56522510) is 2-[[4-(2,5-dimethylphenoxy)piperidin-1-yl]methyl]-4-(2-pyridin-2-ylethyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[4-(2,5-dimethylphenoxy)piperidin-1-yl]methyl]-4-(2-pyridin-2-ylethyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[4-(2,5-dimethylphenoxy)piperidin-1-yl]methyl]-4-(2-pyridin-2-ylethyl)-1,2,4-triazole-3-thione is Cc1ccc(C)c(OC2CCN(Cn3ncn(CCc4ccccn4)c3=S)CC2)c1.
What is the InChIKey of 2-[[4-(2,5-dimethylphenoxy)piperidin-1-yl]methyl]-4-(2-pyridin-2-ylethyl)-1,2,4-triazole-3-thione?
The InChIKey is RBYWKULCYVRQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5OS/c1-18-6-7-19(2)22(15-18)29-21-9-12-26(13-10-21)17-28-23(30)27(16-25-28)14-8-20-5-3-4-11-24-20/h3-7,11,15-16,21H,8-10,12-14,17H2,1-2H3.
What are the key properties of 2-[[4-(2,5-dimethylphenoxy)piperidin-1-yl]methyl]-4-(2-pyridin-2-ylethyl)-1,2,4-triazole-3-thione?
2-[[4-(2,5-dimethylphenoxy)piperidin-1-yl]methyl]-4-(2-pyridin-2-ylethyl)-1,2,4-triazole-3-thione has a molecular weight of 423.59 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,5-dimethylphenoxy)piperidin-1-yl]methyl]-4-(2-pyridin-2-ylethyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 56522510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).