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

C15H13BrN4S — CID 3731874

IUPAC2-[5-[(4-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
SMILESCn1c(SCc2ccc(Br)cc2)nnc1-c1ccccn1
InChIInChI=1S/C15H13BrN4S/c1-20-14(13-4-2-3-9-17-13)18-19-15(20)21-10-11-5-7-12(16)8-6-11/h2-9H,10H2,1H3
InChIKeyJHPMKBHOIOUOPN-UHFFFAOYSA-N
MW361.27 g/mol
LogP3.93
Rot. Bonds4

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

2-[5-[(4-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine (PubChem CID 3731874) has the molecular formula C15H13BrN4S and a molecular weight of 361.27 g/mol. Its IUPAC name is 2-[5-[(4-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name2-[5-[(4-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
PubChem CID3731874
Molecular FormulaC15H13BrN4S
Molecular Weight361.27 g/mol
Exact Mass360.00
IUPAC Name2-[5-[(4-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
SMILESCn1c(SCc2ccc(Br)cc2)nnc1-c1ccccn1
InChIInChI=1S/C15H13BrN4S/c1-20-14(13-4-2-3-9-17-13)18-19-15(20)21-10-11-5-7-12(16)8-6-11/h2-9H,10H2,1H3
InChIKeyJHPMKBHOIOUOPN-UHFFFAOYSA-N
XLogP3.93
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.27
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-Bromo-1-methyl-6-(2-pyridinyl)-4H-(1,2,4)triazolo(4,3-a)(1,4)benzodiazepine
CID 12562545
4-(4-Methyl-5-((2-methylbenzyl)thio)-4H-1,2,4-triazol-3-YL)pyridine
CID 937411
4-(5-(Benzylthio)-4-(4-bromophenyl)-4H-1,2,4-triazol-3-YL)pyridine
CID 1410239
4-(4-Ethyl-5-((3-fluorobenzyl)thio)-4H-1,2,4-triazol-3-YL)pyridine
CID 931757
3-((4-Fluorobenzyl)thio)-5-(2-pyridinyl)-4H-1,2,4-triazol-4-ylamine
CID 936370
4-(5-((4-Fluorobenzyl)thio)-4-methyl-4H-1,2,4-triazol-3-YL)pyridine
CID 937714
6-phenyl-3-(4-pyridinyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662914
3-(Cinnamylthio)-5-(2-pyridinyl)-4H-1,2,4-triazol-4-amine
CID 2024171
4-(4-Ethyl-5-((2-fluorobenzyl)thio)-4H-1,2,4-triazol-3-YL)pyridine
CID 933155
3-(4-Ethyl-5-((3-fluorobenzyl)thio)-4H-1,2,4-triazol-3-YL)pyridine
CID 933308
2-[4-Methyl-5-(4-methyl-benzylsulfanyl)-4H-[1,2,4]triazol-3-yl]-pyrazine
CID 931943
4-{5-[(3-fluorobenzyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}pyridine
CID 936160

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 2-[5-[(4-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine (CID 3731874) is 2-[5-[(4-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 2-[5-[(4-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 2-[5-[(4-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine is Cn1c(SCc2ccc(Br)cc2)nnc1-c1ccccn1.
What is the InChIKey of 2-[5-[(4-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine?
The InChIKey is JHPMKBHOIOUOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4S/c1-20-14(13-4-2-3-9-17-13)18-19-15(20)21-10-11-5-7-12(16)8-6-11/h2-9H,10H2,1H3.
What are the key properties of 2-[5-[(4-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine?
2-[5-[(4-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine has a molecular weight of 361.27 g/mol, XLogP of 3.93, 4 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-methyl-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 3731874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).