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'}

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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).