2-[[4-(azepan-1-ylmethyl)piperidin-1-yl]methyl]-4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazole-3-thione

C23H34N6S — CID 55699842

IUPAC2-[[4-(azepan-1-ylmethyl)piperidin-1-yl]methyl]-4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
SMILESS=c1n(CN2CCC(CN3CCCCCC3)CC2)nc(-c2cccnc2)n1C1CC1
InChIInChI=1S/C23H34N6S/c30-23-28(25-22(29(23)21-7-8-21)20-6-5-11-24-16-20)18-27-14-9-19(10-15-27)17-26-12-3-1-2-4-13-26/h5-6,11,16,19,21H,1-4,7-10,12-15,17-18H2
InChIKeyOABYTHQTIJRIFE-UHFFFAOYSA-N
MW426.63 g/mol
LogP4.36
Rot. Bonds6

About 2-[[4-(azepan-1-ylmethyl)piperidin-1-yl]methyl]-4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazole-3-thione

2-[[4-(azepan-1-ylmethyl)piperidin-1-yl]methyl]-4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazole-3-thione (PubChem CID 55699842) has the molecular formula C23H34N6S and a molecular weight of 426.63 g/mol. Its IUPAC name is 2-[[4-(azepan-1-ylmethyl)piperidin-1-yl]methyl]-4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[4-(azepan-1-ylmethyl)piperidin-1-yl]methyl]-4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
PubChem CID55699842
Molecular FormulaC23H34N6S
Molecular Weight426.63 g/mol
Exact Mass426.26
IUPAC Name2-[[4-(azepan-1-ylmethyl)piperidin-1-yl]methyl]-4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
SMILESS=c1n(CN2CCC(CN3CCCCCC3)CC2)nc(-c2cccnc2)n1C1CC1
InChIInChI=1S/C23H34N6S/c30-23-28(25-22(29(23)21-7-8-21)20-6-5-11-24-16-20)18-27-14-9-19(10-15-27)17-26-12-3-1-2-4-13-26/h5-6,11,16,19,21H,1-4,7-10,12-15,17-18H2
InChIKeyOABYTHQTIJRIFE-UHFFFAOYSA-N
XLogP4.36
TPSA42.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.63
LogP ≤ 54.36
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

4-cyclopropyl-5-pyridin-3-yl-2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 55626976
[1-[(4-cyclopropyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 42961045
4-cyclopropyl-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 55861236
4-[(4-cyclopropyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]morpholine-2-carboxamide
CID 47088132
4-cyclopropyl-2-(piperidin-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 18093109
2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 41114999
4-cyclopropyl-5-pyridin-4-yl-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 9280699
2-[[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 24606194
4-cyclopropyl-2-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 55861349
4-cyclopropyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-one
CID 121116899
4-cyclopropyl-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 9239190
2-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 31383451

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(azepan-1-ylmethyl)piperidin-1-yl]methyl]-4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[4-(azepan-1-ylmethyl)piperidin-1-yl]methyl]-4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazole-3-thione (CID 55699842) is 2-[[4-(azepan-1-ylmethyl)piperidin-1-yl]methyl]-4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[4-(azepan-1-ylmethyl)piperidin-1-yl]methyl]-4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[4-(azepan-1-ylmethyl)piperidin-1-yl]methyl]-4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazole-3-thione is S=c1n(CN2CCC(CN3CCCCCC3)CC2)nc(-c2cccnc2)n1C1CC1.
What is the InChIKey of 2-[[4-(azepan-1-ylmethyl)piperidin-1-yl]methyl]-4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The InChIKey is OABYTHQTIJRIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6S/c30-23-28(25-22(29(23)21-7-8-21)20-6-5-11-24-16-20)18-27-14-9-19(10-15-27)17-26-12-3-1-2-4-13-26/h5-6,11,16,19,21H,1-4,7-10,12-15,17-18H2.
What are the key properties of 2-[[4-(azepan-1-ylmethyl)piperidin-1-yl]methyl]-4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazole-3-thione?
2-[[4-(azepan-1-ylmethyl)piperidin-1-yl]methyl]-4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazole-3-thione has a molecular weight of 426.63 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(azepan-1-ylmethyl)piperidin-1-yl]methyl]-4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 55699842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).