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

C20H25N5S2 — CID 27083428

IUPAC2-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESCCCn1c(-c2ccncc2)nn(CN(C)Cc2ccc(SC)cc2)c1=S
InChIInChI=1S/C20H25N5S2/c1-4-13-24-19(17-9-11-21-12-10-17)22-25(20(24)26)15-23(2)14-16-5-7-18(27-3)8-6-16/h5-12H,4,13-15H2,1-3H3
InChIKeySCKWMBMHVJGGFP-UHFFFAOYSA-N
MW399.59 g/mol
LogP4.70
Rot. Bonds8

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

2-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione (PubChem CID 27083428) has the molecular formula C20H25N5S2 and a molecular weight of 399.59 g/mol. Its IUPAC name is 2-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
PubChem CID27083428
Molecular FormulaC20H25N5S2
Molecular Weight399.59 g/mol
Exact Mass399.16
IUPAC Name2-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESCCCn1c(-c2ccncc2)nn(CN(C)Cc2ccc(SC)cc2)c1=S
InChIInChI=1S/C20H25N5S2/c1-4-13-24-19(17-9-11-21-12-10-17)22-25(20(24)26)15-23(2)14-16-5-7-18(27-3)8-6-16/h5-12H,4,13-15H2,1-3H3
InChIKeySCKWMBMHVJGGFP-UHFFFAOYSA-N
XLogP4.70
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.59
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

2-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-4-ethyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 17467819
2-[[benzyl(propyl)amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 94688495
2-[[cyclopropyl-[(4-ethylphenyl)methyl]amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 55681245
2-[[methyl(3-phenoxypropyl)amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 71896352
2-[[(4-ethylphenyl)methyl-methylamino]methyl]-4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 27369295
4-cyclopropyl-2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 18093149
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
5-cyclopropyl-2-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 27083338
4-cyclopropyl-2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 9240557
4-[[[3-(4-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]methyl]-N-methylbenzamide
CID 27393082
2-[(4-benzyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]-N-tert-butylacetamide
CID 9281068
2-[[(2S)-2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 30807734

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione (CID 27083428) is 2-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione is CCCn1c(-c2ccncc2)nn(CN(C)Cc2ccc(SC)cc2)c1=S.
What is the InChIKey of 2-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The InChIKey is SCKWMBMHVJGGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5S2/c1-4-13-24-19(17-9-11-21-12-10-17)22-25(20(24)26)15-23(2)14-16-5-7-18(27-3)8-6-16/h5-12H,4,13-15H2,1-3H3.
What are the key properties of 2-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
2-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione has a molecular weight of 399.59 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 27083428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).