2-[5-[(4-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine

C16H15BrN4S — CID 1034365

IUPAC2-[5-[(4-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
SMILESCCn1c(SCc2ccc(Br)cc2)nnc1-c1ccccn1
InChIInChI=1S/C16H15BrN4S/c1-2-21-15(14-5-3-4-10-18-14)19-20-16(21)22-11-12-6-8-13(17)9-7-12/h3-10H,2,11H2,1H3
InChIKeyOTVOFYWDCZQTGH-UHFFFAOYSA-N
MW375.30 g/mol
LogP4.41
Rot. Bonds5

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

2-[5-[(4-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine (PubChem CID 1034365) has the molecular formula C16H15BrN4S and a molecular weight of 375.30 g/mol. Its IUPAC name is 2-[5-[(4-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name2-[5-[(4-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
PubChem CID1034365
Molecular FormulaC16H15BrN4S
Molecular Weight375.30 g/mol
Exact Mass374.02
IUPAC Name2-[5-[(4-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
SMILESCCn1c(SCc2ccc(Br)cc2)nnc1-c1ccccn1
InChIInChI=1S/C16H15BrN4S/c1-2-21-15(14-5-3-4-10-18-14)19-20-16(21)22-11-12-6-8-13(17)9-7-12/h3-10H,2,11H2,1H3
InChIKeyOTVOFYWDCZQTGH-UHFFFAOYSA-N
XLogP4.41
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.30
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 2-[5-[(4-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine (CID 1034365) is 2-[5-[(4-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 2-[5-[(4-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 2-[5-[(4-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine is CCn1c(SCc2ccc(Br)cc2)nnc1-c1ccccn1.
What is the InChIKey of 2-[5-[(4-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine?
The InChIKey is OTVOFYWDCZQTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4S/c1-2-21-15(14-5-3-4-10-18-14)19-20-16(21)22-11-12-6-8-13(17)9-7-12/h3-10H,2,11H2,1H3.
What are the key properties of 2-[5-[(4-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine?
2-[5-[(4-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine has a molecular weight of 375.30 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 1034365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).