2-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione

C19H24N6S — CID 17445551

IUPAC2-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
SMILESCN(Cc1ccc(N(C)C)cc1)Cn1nc(-c2cccnc2)n(C)c1=S
InChIInChI=1S/C19H24N6S/c1-22(2)17-9-7-15(8-10-17)13-23(3)14-25-19(26)24(4)18(21-25)16-6-5-11-20-12-16/h5-12H,13-14H2,1-4H3
InChIKeyINSKBOFBXOVPEA-UHFFFAOYSA-N
MW368.51 g/mol
LogP3.17
Rot. Bonds6

About 2-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione

2-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione (PubChem CID 17445551) has the molecular formula C19H24N6S and a molecular weight of 368.51 g/mol. Its IUPAC name is 2-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
PubChem CID17445551
Molecular FormulaC19H24N6S
Molecular Weight368.51 g/mol
Exact Mass368.18
IUPAC Name2-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
SMILESCN(Cc1ccc(N(C)C)cc1)Cn1nc(-c2cccnc2)n(C)c1=S
InChIInChI=1S/C19H24N6S/c1-22(2)17-9-7-15(8-10-17)13-23(3)14-25-19(26)24(4)18(21-25)16-6-5-11-20-12-16/h5-12H,13-14H2,1-4H3
InChIKeyINSKBOFBXOVPEA-UHFFFAOYSA-N
XLogP3.17
TPSA42.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione with MolForge

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Related Compounds

4-cyclopropyl-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 9239190
2-[[cyclohexyl(ethyl)amino]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 18077623
4-methyl-2-[[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 17468242
5-(4-tert-butylphenyl)-4-methyl-2-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,2,4-triazole-3-thione
CID 9319092
4-benzyl-2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 30208341
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-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
CID 86930885
2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 9236801
2-[[methyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 27083428
2-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-4-ethyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 17467819
3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-5-methylsulfanyl-1,3,4-thiadiazole-2-thione
CID 46664888
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-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione (CID 17445551) is 2-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione is CN(Cc1ccc(N(C)C)cc1)Cn1nc(-c2cccnc2)n(C)c1=S.
What is the InChIKey of 2-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The InChIKey is INSKBOFBXOVPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6S/c1-22(2)17-9-7-15(8-10-17)13-23(3)14-25-19(26)24(4)18(21-25)16-6-5-11-20-12-16/h5-12H,13-14H2,1-4H3.
What are the key properties of 2-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione?
2-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione has a molecular weight of 368.51 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 17445551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).