3-[methyl(pyridin-2-ylmethyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione

C15H15N5S — CID 43645285

IUPAC3-[methyl(pyridin-2-ylmethyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCN(Cc1ccccn1)c1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C15H15N5S/c1-19(11-12-7-5-6-10-16-12)14-17-18-15(21)20(14)13-8-3-2-4-9-13/h2-10H,11H2,1H3,(H,18,21)
InChIKeyAXQOAKZJLMPTSI-UHFFFAOYSA-N
MW297.39 g/mol
LogP2.96
Rot. Bonds4

About 3-[methyl(pyridin-2-ylmethyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione

3-[methyl(pyridin-2-ylmethyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 43645285) has the molecular formula C15H15N5S and a molecular weight of 297.39 g/mol. Its IUPAC name is 3-[methyl(pyridin-2-ylmethyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[methyl(pyridin-2-ylmethyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID43645285
Molecular FormulaC15H15N5S
Molecular Weight297.39 g/mol
Exact Mass297.10
IUPAC Name3-[methyl(pyridin-2-ylmethyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCN(Cc1ccccn1)c1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C15H15N5S/c1-19(11-12-7-5-6-10-16-12)14-17-18-15(21)20(14)13-8-3-2-4-9-13/h2-10H,11H2,1H3,(H,18,21)
InChIKeyAXQOAKZJLMPTSI-UHFFFAOYSA-N
XLogP2.96
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[methyl(2-thiophen-2-ylethyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 79489153
4-ethyl-3-[methyl(2-pyridin-2-ylethyl)amino]-1H-1,2,4-triazole-5-thione
CID 43645612
3-[ethyl(propyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 43645621
3-[methyl(oxan-4-ylmethyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 63712284
3-[methyl(3-methylbutan-2-yl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 43645277
3-[benzyl(methyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione
CID 43424301
3-ethoxy-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391365
copper;bis(N'-[2-(dimethylamino)ethyl]-N,N-dimethyl-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine);hydrogen peroxide
CID 58058036
CID 88902013
CID 88902013
N-methyl-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;hydrochloride
CID 174963433
ethane;N-methyl-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 145471467
5-fluoro-N-methyl-N-(pyridin-2-ylmethyl)pyrimidin-2-amine
CID 171328236

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(pyridin-2-ylmethyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[methyl(pyridin-2-ylmethyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 43645285) is 3-[methyl(pyridin-2-ylmethyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[methyl(pyridin-2-ylmethyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[methyl(pyridin-2-ylmethyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione is CN(Cc1ccccn1)c1n[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 3-[methyl(pyridin-2-ylmethyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is AXQOAKZJLMPTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5S/c1-19(11-12-7-5-6-10-16-12)14-17-18-15(21)20(14)13-8-3-2-4-9-13/h2-10H,11H2,1H3,(H,18,21).
What are the key properties of 3-[methyl(pyridin-2-ylmethyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[methyl(pyridin-2-ylmethyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 297.39 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(pyridin-2-ylmethyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43645285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).