5-[(4-bromo-2-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole

C9H7BrClN3S — CID 48923435

IUPAC5-[(4-bromo-2-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESClc1cc(Br)ccc1CSc1ncn[nH]1
InChIInChI=1S/C9H7BrClN3S/c10-7-2-1-6(8(11)3-7)4-15-9-12-5-13-14-9/h1-3,5H,4H2,(H,12,13,14)
InChIKeyDAUJYMDBLCIDOB-UHFFFAOYSA-N
MW304.60 g/mol
LogP3.51
Rot. Bonds3

About 5-[(4-bromo-2-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole

5-[(4-bromo-2-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole (PubChem CID 48923435) has the molecular formula C9H7BrClN3S and a molecular weight of 304.60 g/mol. Its IUPAC name is 5-[(4-bromo-2-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(4-bromo-2-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
PubChem CID48923435
Molecular FormulaC9H7BrClN3S
Molecular Weight304.60 g/mol
Exact Mass302.92
IUPAC Name5-[(4-bromo-2-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESClc1cc(Br)ccc1CSc1ncn[nH]1
InChIInChI=1S/C9H7BrClN3S/c10-7-2-1-6(8(11)3-7)4-15-9-12-5-13-14-9/h1-3,5H,4H2,(H,12,13,14)
InChIKeyDAUJYMDBLCIDOB-UHFFFAOYSA-N
XLogP3.51
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.60
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-bromo-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methanamine
CID 63805586
3,6-dichloro-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyridine
CID 62885118
1-[4-chloro-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]ethanol
CID 20980066
4-bromo-2-[(4-bromo-2-chlorophenyl)methylsulfanyl]aniline
CID 113471038
[3-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanamine
CID 114484719
5-[(3-bromo-5-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 79671099
3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyridine-2-carbonitrile
CID 55209838
2-chloro-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyrimidine
CID 130536302
3-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 113471425
3-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 115598151
2-[(4-bromo-2-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
CID 115598150
2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzonitrile
CID 728267

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-2-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(4-bromo-2-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole (CID 48923435) is 5-[(4-bromo-2-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(4-bromo-2-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(4-bromo-2-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole is Clc1cc(Br)ccc1CSc1ncn[nH]1.
What is the InChIKey of 5-[(4-bromo-2-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is DAUJYMDBLCIDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClN3S/c10-7-2-1-6(8(11)3-7)4-15-9-12-5-13-14-9/h1-3,5H,4H2,(H,12,13,14).
What are the key properties of 5-[(4-bromo-2-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole?
5-[(4-bromo-2-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 304.60 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-2-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 48923435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).