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

C17H15BrN4S — CID 1034360

IUPAC2-[5-[(4-bromophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
SMILESC=CCn1c(SCc2ccc(Br)cc2)nnc1-c1ccccn1
InChIInChI=1S/C17H15BrN4S/c1-2-11-22-16(15-5-3-4-10-19-15)20-21-17(22)23-12-13-6-8-14(18)9-7-13/h2-10H,1,11-12H2
InChIKeyAMCBQZSKBZKFSF-UHFFFAOYSA-N
MW387.31 g/mol
LogP4.58
Rot. Bonds6

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

2-[5-[(4-bromophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine (PubChem CID 1034360) has the molecular formula C17H15BrN4S and a molecular weight of 387.31 g/mol. Its IUPAC name is 2-[5-[(4-bromophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name2-[5-[(4-bromophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
PubChem CID1034360
Molecular FormulaC17H15BrN4S
Molecular Weight387.31 g/mol
Exact Mass386.02
IUPAC Name2-[5-[(4-bromophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
SMILESC=CCn1c(SCc2ccc(Br)cc2)nnc1-c1ccccn1
InChIInChI=1S/C17H15BrN4S/c1-2-11-22-16(15-5-3-4-10-19-15)20-21-17(22)23-12-13-6-8-14(18)9-7-13/h2-10H,1,11-12H2
InChIKeyAMCBQZSKBZKFSF-UHFFFAOYSA-N
XLogP4.58
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.31
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
CID 1423711
3-[(4-bromophenyl)methylsulfanyl]-5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 19729874
3-[(4-bromophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 2205515
3-[(4-bromophenyl)methylsulfanyl]-5-ethyl-4-prop-2-enyl-1,2,4-triazole
CID 19716545
3-(4-bromophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 3642332
3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-4-prop-2-enyl-1,2,4-triazole
CID 19717160
3-[(4-bromophenyl)methylsulfanyl]-5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 4665547
3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole
CID 3962310
3-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 2039910
N-(2-bromo-4,6-difluorophenyl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2060929
3-(4-bromophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19729460
3-(4-chlorophenyl)-5-[(4-phenylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 7875436

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-bromophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 2-[5-[(4-bromophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine (CID 1034360) is 2-[5-[(4-bromophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 2-[5-[(4-bromophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 2-[5-[(4-bromophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine is C=CCn1c(SCc2ccc(Br)cc2)nnc1-c1ccccn1.
What is the InChIKey of 2-[5-[(4-bromophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine?
The InChIKey is AMCBQZSKBZKFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4S/c1-2-11-22-16(15-5-3-4-10-19-15)20-21-17(22)23-12-13-6-8-14(18)9-7-13/h2-10H,1,11-12H2.
What are the key properties of 2-[5-[(4-bromophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine?
2-[5-[(4-bromophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine has a molecular weight of 387.31 g/mol, XLogP of 4.58, 6 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-prop-2-enyl-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 1034360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).