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

C15H13BrN4S — CID 35532260

IUPAC2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
SMILESCn1c(SCc2ccccn2)nnc1-c1ccc(Br)cc1
InChIInChI=1S/C15H13BrN4S/c1-20-14(11-5-7-12(16)8-6-11)18-19-15(20)21-10-13-4-2-3-9-17-13/h2-9H,10H2,1H3
InChIKeyFZGFOEGSQUJRFQ-UHFFFAOYSA-N
MW361.27 g/mol
LogP3.93
Rot. Bonds4

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

2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine (PubChem CID 35532260) has the molecular formula C15H13BrN4S and a molecular weight of 361.27 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
PubChem CID35532260
Molecular FormulaC15H13BrN4S
Molecular Weight361.27 g/mol
Exact Mass360.00
IUPAC Name2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
SMILESCn1c(SCc2ccccn2)nnc1-c1ccc(Br)cc1
InChIInChI=1S/C15H13BrN4S/c1-20-14(11-5-7-12(16)8-6-11)18-19-15(20)21-10-13-4-2-3-9-17-13/h2-9H,10H2,1H3
InChIKeyFZGFOEGSQUJRFQ-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

N,N-diethyl-4-[4-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]aniline
CID 47015383
2-[[4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 43816029
6-(4-bromophenyl)-3-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 16800559
2-(4-bromophenyl)-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 16541594
2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 3145851
2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1147148
5-methyl-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2-oxazole
CID 8950679
3-[2-(4-bromophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 18281706
4-methyl-3-[[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 4003653
4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-propan-2-yl-1,3-thiazole
CID 38870010
3-[(4-bromophenyl)methylsulfanyl]-5-(2-chlorophenyl)-4-methyl-1,2,4-triazole
CID 1241893
4-[4-methyl-5-[[4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1150565

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
The IUPAC name of 2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine (CID 35532260) is 2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine.
What is the SMILES notation for 2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
The canonical SMILES for 2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine is Cn1c(SCc2ccccn2)nnc1-c1ccc(Br)cc1.
What is the InChIKey of 2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
The InChIKey is FZGFOEGSQUJRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4S/c1-20-14(11-5-7-12(16)8-6-11)18-19-15(20)21-10-13-4-2-3-9-17-13/h2-9H,10H2,1H3.
What are the key properties of 2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]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)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine is sourced from PubChem (CID 35532260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).