1-[5-[(4-bromophenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]piperidine

C17H21BrN4S — CID 42160705

IUPAC1-[5-[(4-bromophenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]piperidine
SMILESBrc1ccc(CSc2nnc(N3CCCCC3)n2C2CC2)cc1
InChIInChI=1S/C17H21BrN4S/c18-14-6-4-13(5-7-14)12-23-17-20-19-16(22(17)15-8-9-15)21-10-2-1-3-11-21/h4-7,15H,1-3,8-12H2
InChIKeyQQLFLPQKOGMTCF-UHFFFAOYSA-N
MW393.35 g/mol
LogP4.66
Rot. Bonds5

About 1-[5-[(4-bromophenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]piperidine

1-[5-[(4-bromophenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]piperidine (PubChem CID 42160705) has the molecular formula C17H21BrN4S and a molecular weight of 393.35 g/mol. Its IUPAC name is 1-[5-[(4-bromophenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name1-[5-[(4-bromophenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]piperidine
PubChem CID42160705
Molecular FormulaC17H21BrN4S
Molecular Weight393.35 g/mol
Exact Mass392.07
IUPAC Name1-[5-[(4-bromophenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]piperidine
SMILESBrc1ccc(CSc2nnc(N3CCCCC3)n2C2CC2)cc1
InChIInChI=1S/C17H21BrN4S/c18-14-6-4-13(5-7-14)12-23-17-20-19-16(22(17)15-8-9-15)21-10-2-1-3-11-21/h4-7,15H,1-3,8-12H2
InChIKeyQQLFLPQKOGMTCF-UHFFFAOYSA-N
XLogP4.66
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.35
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-bromophenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of 1-[5-[(4-bromophenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]piperidine (CID 42160705) is 1-[5-[(4-bromophenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for 1-[5-[(4-bromophenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for 1-[5-[(4-bromophenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]piperidine is Brc1ccc(CSc2nnc(N3CCCCC3)n2C2CC2)cc1.
What is the InChIKey of 1-[5-[(4-bromophenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]piperidine?
The InChIKey is QQLFLPQKOGMTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4S/c18-14-6-4-13(5-7-14)12-23-17-20-19-16(22(17)15-8-9-15)21-10-2-1-3-11-21/h4-7,15H,1-3,8-12H2.
What are the key properties of 1-[5-[(4-bromophenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]piperidine?
1-[5-[(4-bromophenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]piperidine has a molecular weight of 393.35 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-bromophenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 42160705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).