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

C21H25N5O2S — CID 9240557

IUPAC4-cyclopropyl-2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESCOc1ccc(CN(C)Cn2nc(-c3ccncc3)n(C3CC3)c2=S)cc1OC
InChIInChI=1S/C21H25N5O2S/c1-24(13-15-4-7-18(27-2)19(12-15)28-3)14-25-21(29)26(17-5-6-17)20(23-25)16-8-10-22-11-9-16/h4,7-12,17H,5-6,13-14H2,1-3H3
InChIKeyNWKZXWNTWIDQBE-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.92
Rot. Bonds8

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

4-cyclopropyl-2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione (PubChem CID 9240557) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is 4-cyclopropyl-2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-cyclopropyl-2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
PubChem CID9240557
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name4-cyclopropyl-2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESCOc1ccc(CN(C)Cn2nc(-c3ccncc3)n(C3CC3)c2=S)cc1OC
InChIInChI=1S/C21H25N5O2S/c1-24(13-15-4-7-18(27-2)19(12-15)28-3)14-25-21(29)26(17-5-6-17)20(23-25)16-8-10-22-11-9-16/h4,7-12,17H,5-6,13-14H2,1-3H3
InChIKeyNWKZXWNTWIDQBE-UHFFFAOYSA-N
XLogP3.92
TPSA57.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

(4-cyclopropyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(3,4-dimethoxyphenyl)methyl]-methylazanium
CID 9240556
4-cyclopropyl-2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 18093149
4-cyclopropyl-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 9239190
2-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 18093184
2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]-5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole-3-thione
CID 46813313
2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazole-3-thione
CID 27080952
2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole-3-thione
CID 2379950
4-benzyl-2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 30208341
2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 9236801
2-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-4-ethyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 17467819
5-(2-chlorophenyl)-2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 17474745
N-[(3,4-dimethoxyphenyl)methyl]-N-methylpyridin-4-amine
CID 154730251

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The IUPAC name of 4-cyclopropyl-2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione (CID 9240557) is 4-cyclopropyl-2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-cyclopropyl-2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 4-cyclopropyl-2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione is COc1ccc(CN(C)Cn2nc(-c3ccncc3)n(C3CC3)c2=S)cc1OC.
What is the InChIKey of 4-cyclopropyl-2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The InChIKey is NWKZXWNTWIDQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-24(13-15-4-7-18(27-2)19(12-15)28-3)14-25-21(29)26(17-5-6-17)20(23-25)16-8-10-22-11-9-16/h4,7-12,17H,5-6,13-14H2,1-3H3.
What are the key properties of 4-cyclopropyl-2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione?
4-cyclopropyl-2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione has a molecular weight of 411.53 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 9240557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).