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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Related Compounds

4-(4-methylphenyl)-2-(morpholin-4-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 14784002
4-(4-methoxyphenyl)-2-(morpholin-4-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 14784001
2-[(4-benzylpiperazin-1-yl)methyl]-4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 2454453
4-(4-fluorophenyl)-2-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 25347826
4-(4-methylphenyl)-5-pyridin-4-yl-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 30732419
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 2147997
5-(4-methoxyphenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 17386891
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 27365530
2-[4-[[4-(4-methylphenyl)-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 24663921
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 78905536
2-[(2-methylmorpholin-4-yl)methyl]-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 17461908
5-(2-chlorophenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 23966334

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).