3-(3-bromophenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole

C12H13BrClN3S — CID 91755736

IUPAC3-(3-bromophenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole
SMILESCn1c(SCCCCl)nnc1-c1cccc(Br)c1
InChIInChI=1S/C12H13BrClN3S/c1-17-11(9-4-2-5-10(13)8-9)15-16-12(17)18-7-3-6-14/h2,4-5,8H,3,6-7H2,1H3
InChIKeyJLGSZTOHBOYHOH-UHFFFAOYSA-N
MW346.68 g/mol
LogP3.97
Rot. Bonds5

About 3-(3-bromophenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole

3-(3-bromophenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole (PubChem CID 91755736) has the molecular formula C12H13BrClN3S and a molecular weight of 346.68 g/mol. Its IUPAC name is 3-(3-bromophenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-bromophenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole
PubChem CID91755736
Molecular FormulaC12H13BrClN3S
Molecular Weight346.68 g/mol
Exact Mass344.97
IUPAC Name3-(3-bromophenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole
SMILESCn1c(SCCCCl)nnc1-c1cccc(Br)c1
InChIInChI=1S/C12H13BrClN3S/c1-17-11(9-4-2-5-10(13)8-9)15-16-12(17)18-7-3-6-14/h2,4-5,8H,3,6-7H2,1H3
InChIKeyJLGSZTOHBOYHOH-UHFFFAOYSA-N
XLogP3.97
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.68
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 53417310
2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 53263254
3-(4-chlorophenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole
CID 91757520
4-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-1-methylpyridin-2-one
CID 121304625
5-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]pyrimidine
CID 44627895
3-(3-chloropropylsulfanyl)-5-(3-fluoro-4-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 91757406
3-[2-(3-bromophenoxy)ethylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole
CID 16518603
3-(3-chloropropylsulfanyl)-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 91755704
3-(4-butylphenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole
CID 91757471
3-(3-chloropropylsulfanyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 91755519
1-(4-bromophenyl)-4-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 17423623
2-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-3-methylpyrazine
CID 121304692

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(3-bromophenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole (CID 91755736) is 3-(3-bromophenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(3-bromophenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(3-bromophenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole is Cn1c(SCCCCl)nnc1-c1cccc(Br)c1.
What is the InChIKey of 3-(3-bromophenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole?
The InChIKey is JLGSZTOHBOYHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN3S/c1-17-11(9-4-2-5-10(13)8-9)15-16-12(17)18-7-3-6-14/h2,4-5,8H,3,6-7H2,1H3.
What are the key properties of 3-(3-bromophenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole?
3-(3-bromophenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole has a molecular weight of 346.68 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 91755736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).