2-[[cyclohexyl(ethyl)amino]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione

C17H25N5S — CID 18077623

IUPAC2-[[cyclohexyl(ethyl)amino]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
SMILESCCN(Cn1nc(-c2cccnc2)n(C)c1=S)C1CCCCC1
InChIInChI=1S/C17H25N5S/c1-3-21(15-9-5-4-6-10-15)13-22-17(23)20(2)16(19-22)14-8-7-11-18-12-14/h7-8,11-12,15H,3-6,9-10,13H2,1-2H3
InChIKeyYNBGIGBXRVXBLJ-UHFFFAOYSA-N
MW331.49 g/mol
LogP3.63
Rot. Bonds5

About 2-[[cyclohexyl(ethyl)amino]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione

2-[[cyclohexyl(ethyl)amino]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione (PubChem CID 18077623) has the molecular formula C17H25N5S and a molecular weight of 331.49 g/mol. Its IUPAC name is 2-[[cyclohexyl(ethyl)amino]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[cyclohexyl(ethyl)amino]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
PubChem CID18077623
Molecular FormulaC17H25N5S
Molecular Weight331.49 g/mol
Exact Mass331.18
IUPAC Name2-[[cyclohexyl(ethyl)amino]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
SMILESCCN(Cn1nc(-c2cccnc2)n(C)c1=S)C1CCCCC1
InChIInChI=1S/C17H25N5S/c1-3-21(15-9-5-4-6-10-15)13-22-17(23)20(2)16(19-22)14-8-7-11-18-12-14/h7-8,11-12,15H,3-6,9-10,13H2,1-2H3
InChIKeyYNBGIGBXRVXBLJ-UHFFFAOYSA-N
XLogP3.63
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[cyclohexyl(ethyl)amino]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione with MolForge

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Related Compounds

2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 25357185
2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
CID 9242840
2-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 17445551
4-methyl-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 17440940
2-[[cyclopentyl(cyclopropyl)amino]methyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione
CID 31979109
2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
CID 9281691
2-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole-3-thione
CID 9285715
5-(4-tert-butylphenyl)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 9243080
2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-5-(2-methylphenyl)-1,2,4-triazole-3-thione
CID 9243099
N-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]cyclopentanecarboxamide
CID 121078990
4-methyl-2-[[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 17468242
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

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclohexyl(ethyl)amino]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[cyclohexyl(ethyl)amino]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione (CID 18077623) is 2-[[cyclohexyl(ethyl)amino]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[cyclohexyl(ethyl)amino]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[cyclohexyl(ethyl)amino]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione is CCN(Cn1nc(-c2cccnc2)n(C)c1=S)C1CCCCC1.
What is the InChIKey of 2-[[cyclohexyl(ethyl)amino]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The InChIKey is YNBGIGBXRVXBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5S/c1-3-21(15-9-5-4-6-10-15)13-22-17(23)20(2)16(19-22)14-8-7-11-18-12-14/h7-8,11-12,15H,3-6,9-10,13H2,1-2H3.
What are the key properties of 2-[[cyclohexyl(ethyl)amino]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione?
2-[[cyclohexyl(ethyl)amino]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione has a molecular weight of 331.49 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclohexyl(ethyl)amino]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 18077623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).