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

C20H22ClN5OS — CID 18093184

IUPAC2-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESCN(CCOc1ccc(Cl)cc1)Cn1nc(-c2ccncc2)n(C2CC2)c1=S
InChIInChI=1S/C20H22ClN5OS/c1-24(12-13-27-18-6-2-16(21)3-7-18)14-25-20(28)26(17-4-5-17)19(23-25)15-8-10-22-11-9-15/h2-3,6-11,17H,4-5,12-14H2,1H3
InChIKeyZBWKCPYNKAWIQG-UHFFFAOYSA-N
MW415.95 g/mol
LogP4.43
Rot. Bonds8

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

2-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazole-3-thione (PubChem CID 18093184) has the molecular formula C20H22ClN5OS and a molecular weight of 415.95 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
PubChem CID18093184
Molecular FormulaC20H22ClN5OS
Molecular Weight415.95 g/mol
Exact Mass415.12
IUPAC Name2-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESCN(CCOc1ccc(Cl)cc1)Cn1nc(-c2ccncc2)n(C2CC2)c1=S
InChIInChI=1S/C20H22ClN5OS/c1-24(12-13-27-18-6-2-16(21)3-7-18)14-25-20(28)26(17-4-5-17)19(23-25)15-8-10-22-11-9-15/h2-3,6-11,17H,4-5,12-14H2,1H3
InChIKeyZBWKCPYNKAWIQG-UHFFFAOYSA-N
XLogP4.43
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazole-3-thione (CID 18093184) is 2-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazole-3-thione is CN(CCOc1ccc(Cl)cc1)Cn1nc(-c2ccncc2)n(C2CC2)c1=S.
What is the InChIKey of 2-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The InChIKey is ZBWKCPYNKAWIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5OS/c1-24(12-13-27-18-6-2-16(21)3-7-18)14-25-20(28)26(17-4-5-17)19(23-25)15-8-10-22-11-9-15/h2-3,6-11,17H,4-5,12-14H2,1H3.
What are the key properties of 2-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
2-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazole-3-thione has a molecular weight of 415.95 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 18093184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).