4-(4-bromophenyl)-2-(piperidin-1-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione

C19H20BrN5S — CID 14783996

IUPAC4-(4-bromophenyl)-2-(piperidin-1-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESS=c1n(CN2CCCCC2)nc(-c2ccncc2)n1-c1ccc(Br)cc1
InChIInChI=1S/C19H20BrN5S/c20-16-4-6-17(7-5-16)25-18(15-8-10-21-11-9-15)22-24(19(25)26)14-23-12-2-1-3-13-23/h4-11H,1-3,12-14H2
InChIKeyKWSAEARXBABEEP-UHFFFAOYSA-N
MW430.38 g/mol
LogP4.67
Rot. Bonds4

About 4-(4-bromophenyl)-2-(piperidin-1-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione

4-(4-bromophenyl)-2-(piperidin-1-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione (PubChem CID 14783996) has the molecular formula C19H20BrN5S and a molecular weight of 430.38 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-(piperidin-1-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-(piperidin-1-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
PubChem CID14783996
Molecular FormulaC19H20BrN5S
Molecular Weight430.38 g/mol
Exact Mass429.06
IUPAC Name4-(4-bromophenyl)-2-(piperidin-1-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESS=c1n(CN2CCCCC2)nc(-c2ccncc2)n1-c1ccc(Br)cc1
InChIInChI=1S/C19H20BrN5S/c20-16-4-6-17(7-5-16)25-18(15-8-10-21-11-9-15)22-24(19(25)26)14-23-12-2-1-3-13-23/h4-11H,1-3,12-14H2
InChIKeyKWSAEARXBABEEP-UHFFFAOYSA-N
XLogP4.67
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-(4-bromophenyl)-2-(piperidin-1-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The IUPAC name of 4-(4-bromophenyl)-2-(piperidin-1-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione (CID 14783996) is 4-(4-bromophenyl)-2-(piperidin-1-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-(4-bromophenyl)-2-(piperidin-1-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 4-(4-bromophenyl)-2-(piperidin-1-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione is S=c1n(CN2CCCCC2)nc(-c2ccncc2)n1-c1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)-2-(piperidin-1-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The InChIKey is KWSAEARXBABEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN5S/c20-16-4-6-17(7-5-16)25-18(15-8-10-21-11-9-15)22-24(19(25)26)14-23-12-2-1-3-13-23/h4-11H,1-3,12-14H2.
What are the key properties of 4-(4-bromophenyl)-2-(piperidin-1-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione?
4-(4-bromophenyl)-2-(piperidin-1-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione has a molecular weight of 430.38 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-(piperidin-1-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 14783996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).