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

C23H28N6OS — CID 55861236

IUPAC4-cyclopropyl-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
SMILESCOc1ccc(N2CCCN(Cn3nc(-c4cccnc4)n(C4CC4)c3=S)CC2)cc1
InChIInChI=1S/C23H28N6OS/c1-30-21-9-7-19(8-10-21)27-13-3-12-26(14-15-27)17-28-23(31)29(20-5-6-20)22(25-28)18-4-2-11-24-16-18/h2,4,7-11,16,20H,3,5-6,12-15,17H2,1H3
InChIKeyMALFZZZQANKNIG-UHFFFAOYSA-N
MW436.59 g/mol
LogP3.99
Rot. Bonds6

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

4-cyclopropyl-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione (PubChem CID 55861236) has the molecular formula C23H28N6OS and a molecular weight of 436.59 g/mol. Its IUPAC name is 4-cyclopropyl-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-cyclopropyl-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
PubChem CID55861236
Molecular FormulaC23H28N6OS
Molecular Weight436.59 g/mol
Exact Mass436.20
IUPAC Name4-cyclopropyl-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
SMILESCOc1ccc(N2CCCN(Cn3nc(-c4cccnc4)n(C4CC4)c3=S)CC2)cc1
InChIInChI=1S/C23H28N6OS/c1-30-21-9-7-19(8-10-21)27-13-3-12-26(14-15-27)17-28-23(31)29(20-5-6-20)22(25-28)18-4-2-11-24-16-18/h2,4,7-11,16,20H,3,5-6,12-15,17H2,1H3
InChIKeyMALFZZZQANKNIG-UHFFFAOYSA-N
XLogP3.99
TPSA51.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The IUPAC name of 4-cyclopropyl-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione (CID 55861236) is 4-cyclopropyl-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-cyclopropyl-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 4-cyclopropyl-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione is COc1ccc(N2CCCN(Cn3nc(-c4cccnc4)n(C4CC4)c3=S)CC2)cc1.
What is the InChIKey of 4-cyclopropyl-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The InChIKey is MALFZZZQANKNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6OS/c1-30-21-9-7-19(8-10-21)27-13-3-12-26(14-15-27)17-28-23(31)29(20-5-6-20)22(25-28)18-4-2-11-24-16-18/h2,4,7-11,16,20H,3,5-6,12-15,17H2,1H3.
What are the key properties of 4-cyclopropyl-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione?
4-cyclopropyl-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione has a molecular weight of 436.59 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 55861236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).