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

C20H23N5OS — CID 9239190

IUPAC4-cyclopropyl-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
SMILESCOc1ccc(CN(C)Cn2nc(-c3cccnc3)n(C3CC3)c2=S)cc1
InChIInChI=1S/C20H23N5OS/c1-23(13-15-5-9-18(26-2)10-6-15)14-24-20(27)25(17-7-8-17)19(22-24)16-4-3-11-21-12-16/h3-6,9-12,17H,7-8,13-14H2,1-2H3
InChIKeyDTPQPXFRMUEMPN-UHFFFAOYSA-N
MW381.51 g/mol
LogP3.91
Rot. Bonds7

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

4-cyclopropyl-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione (PubChem CID 9239190) has the molecular formula C20H23N5OS and a molecular weight of 381.51 g/mol. Its IUPAC name is 4-cyclopropyl-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-cyclopropyl-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
PubChem CID9239190
Molecular FormulaC20H23N5OS
Molecular Weight381.51 g/mol
Exact Mass381.16
IUPAC Name4-cyclopropyl-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
SMILESCOc1ccc(CN(C)Cn2nc(-c3cccnc3)n(C3CC3)c2=S)cc1
InChIInChI=1S/C20H23N5OS/c1-23(13-15-5-9-18(26-2)10-6-15)14-24-20(27)25(17-7-8-17)19(22-24)16-4-3-11-21-12-16/h3-6,9-12,17H,7-8,13-14H2,1-2H3
InChIKeyDTPQPXFRMUEMPN-UHFFFAOYSA-N
XLogP3.91
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

4-cyclopropyl-2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 18093149
2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 9236801
4-cyclopropyl-2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 9240557
4-cyclopropyl-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 55861236
2-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 17445551
2-[[(4-ethylphenyl)methyl-methylamino]methyl]-4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 27369295
2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazole-3-thione
CID 27080952
1-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-[(4-methoxyphenyl)methyl]urea
CID 121116601
2-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 18093184
4-benzyl-2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 30208341
2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
CID 9281691
2-[[4-(azepan-1-ylmethyl)piperidin-1-yl]methyl]-4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 55699842

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The IUPAC name of 4-cyclopropyl-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione (CID 9239190) is 4-cyclopropyl-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-cyclopropyl-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 4-cyclopropyl-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione is COc1ccc(CN(C)Cn2nc(-c3cccnc3)n(C3CC3)c2=S)cc1.
What is the InChIKey of 4-cyclopropyl-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The InChIKey is DTPQPXFRMUEMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS/c1-23(13-15-5-9-18(26-2)10-6-15)14-24-20(27)25(17-7-8-17)19(22-24)16-4-3-11-21-12-16/h3-6,9-12,17H,7-8,13-14H2,1-2H3.
What are the key properties of 4-cyclopropyl-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione?
4-cyclopropyl-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione has a molecular weight of 381.51 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 9239190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).