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

C21H27N5S — CID 94688495

IUPAC2-[[benzyl(propyl)amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESCCCN(Cc1ccccc1)Cn1nc(-c2ccncc2)n(CCC)c1=S
InChIInChI=1S/C21H27N5S/c1-3-14-24(16-18-8-6-5-7-9-18)17-26-21(27)25(15-4-2)20(23-26)19-10-12-22-13-11-19/h5-13H,3-4,14-17H2,1-2H3
InChIKeyKLCFUUURYLUVPR-UHFFFAOYSA-N
MW381.55 g/mol
LogP4.76
Rot. Bonds9

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

2-[[benzyl(propyl)amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione (PubChem CID 94688495) has the molecular formula C21H27N5S and a molecular weight of 381.55 g/mol. Its IUPAC name is 2-[[benzyl(propyl)amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[benzyl(propyl)amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
PubChem CID94688495
Molecular FormulaC21H27N5S
Molecular Weight381.55 g/mol
Exact Mass381.20
IUPAC Name2-[[benzyl(propyl)amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESCCCN(Cc1ccccc1)Cn1nc(-c2ccncc2)n(CCC)c1=S
InChIInChI=1S/C21H27N5S/c1-3-14-24(16-18-8-6-5-7-9-18)17-26-21(27)25(15-4-2)20(23-26)19-10-12-22-13-11-19/h5-13H,3-4,14-17H2,1-2H3
InChIKeyKLCFUUURYLUVPR-UHFFFAOYSA-N
XLogP4.76
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.55
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[methyl(3-phenoxypropyl)amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 71896352
2-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 27083428
2-[[cyclopropyl-[(4-ethylphenyl)methyl]amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 55681245
2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-propylamino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 52503651
2-[[(3,4-diphenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-propylamino]methyl]-4,5-diphenyl-1,2,4-triazole-3-thione
CID 4288030
2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
CID 24605077
3-[[3-(4-chlorophenyl)-4-(2-methoxyethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-(pyridin-3-ylmethyl)amino]propanenitrile
CID 2369882
2-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-4-ethyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 17467819
2-[(4-benzyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]-N-tert-butylacetamide
CID 9281068
2-[[benzyl(prop-2-enyl)amino]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 78857897
2-(diethylaminomethyl)-4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 17466267
2-[[benzyl(propyl)amino]methyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazole-3-thione
CID 18081616

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl(propyl)amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[benzyl(propyl)amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione (CID 94688495) is 2-[[benzyl(propyl)amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[benzyl(propyl)amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[benzyl(propyl)amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione is CCCN(Cc1ccccc1)Cn1nc(-c2ccncc2)n(CCC)c1=S.
What is the InChIKey of 2-[[benzyl(propyl)amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The InChIKey is KLCFUUURYLUVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5S/c1-3-14-24(16-18-8-6-5-7-9-18)17-26-21(27)25(15-4-2)20(23-26)19-10-12-22-13-11-19/h5-13H,3-4,14-17H2,1-2H3.
What are the key properties of 2-[[benzyl(propyl)amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
2-[[benzyl(propyl)amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione has a molecular weight of 381.55 g/mol, XLogP of 4.76, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl(propyl)amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 94688495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).