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

C16H15BrN4S — CID 51173024

IUPAC4-[5-[(2-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
SMILESCCn1c(SCc2ccccc2Br)nnc1-c1ccncc1
InChIInChI=1S/C16H15BrN4S/c1-2-21-15(12-7-9-18-10-8-12)19-20-16(21)22-11-13-5-3-4-6-14(13)17/h3-10H,2,11H2,1H3
InChIKeySHMINMQSVLXSFU-UHFFFAOYSA-N
MW375.30 g/mol
LogP4.41
Rot. Bonds5

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

4-[5-[(2-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine (PubChem CID 51173024) has the molecular formula C16H15BrN4S and a molecular weight of 375.30 g/mol. Its IUPAC name is 4-[5-[(2-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[5-[(2-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
PubChem CID51173024
Molecular FormulaC16H15BrN4S
Molecular Weight375.30 g/mol
Exact Mass374.02
IUPAC Name4-[5-[(2-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
SMILESCCn1c(SCc2ccccc2Br)nnc1-c1ccncc1
InChIInChI=1S/C16H15BrN4S/c1-2-21-15(12-7-9-18-10-8-12)19-20-16(21)22-11-13-5-3-4-6-14(13)17/h3-10H,2,11H2,1H3
InChIKeySHMINMQSVLXSFU-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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Related Compounds

2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 92644615
4-[5-[(3,4-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 936676
N-[(2-bromophenyl)methyl]-N-methyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 31457831
4-(5-benzhydrylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)pyridine
CID 55357059
4-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 21371512
3-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 865578
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]quinazolin-4-amine
CID 38862851
4-[5-[(2-ethoxyphenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]pyridine
CID 55317600
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyridine
CID 126122361
3-[(2-bromophenyl)methylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole
CID 47096152
5-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
CID 31073729
2-chloro-5-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
CID 38862897

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[5-[(2-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine (CID 51173024) is 4-[5-[(2-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[5-[(2-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[5-[(2-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine is CCn1c(SCc2ccccc2Br)nnc1-c1ccncc1.
What is the InChIKey of 4-[5-[(2-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine?
The InChIKey is SHMINMQSVLXSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4S/c1-2-21-15(12-7-9-18-10-8-12)19-20-16(21)22-11-13-5-3-4-6-14(13)17/h3-10H,2,11H2,1H3.
What are the key properties of 4-[5-[(2-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine?
4-[5-[(2-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 4-[5-[(2-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 51173024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).