5-(2-bromophenyl)-3-[(2,3-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazole

C15H10BrF2N3S — CID 24521273

IUPAC5-(2-bromophenyl)-3-[(2,3-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESFc1cccc(CSc2n[nH]c(-c3ccccc3Br)n2)c1F
InChIInChI=1S/C15H10BrF2N3S/c16-11-6-2-1-5-10(11)14-19-15(21-20-14)22-8-9-4-3-7-12(17)13(9)18/h1-7H,8H2,(H,19,20,21)
InChIKeyBMQRZNASJLJROY-UHFFFAOYSA-N
MW382.23 g/mol
LogP4.80
Rot. Bonds4

About 5-(2-bromophenyl)-3-[(2,3-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazole

5-(2-bromophenyl)-3-[(2,3-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazole (PubChem CID 24521273) has the molecular formula C15H10BrF2N3S and a molecular weight of 382.23 g/mol. Its IUPAC name is 5-(2-bromophenyl)-3-[(2,3-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(2-bromophenyl)-3-[(2,3-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazole
PubChem CID24521273
Molecular FormulaC15H10BrF2N3S
Molecular Weight382.23 g/mol
Exact Mass380.97
IUPAC Name5-(2-bromophenyl)-3-[(2,3-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESFc1cccc(CSc2n[nH]c(-c3ccccc3Br)n2)c1F
InChIInChI=1S/C15H10BrF2N3S/c16-11-6-2-1-5-10(11)14-19-15(21-20-14)22-8-9-4-3-7-12(17)13(9)18/h1-7H,8H2,(H,19,20,21)
InChIKeyBMQRZNASJLJROY-UHFFFAOYSA-N
XLogP4.80
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.23
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-cyclopropyl-3-[(2,3-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 18145325
5-(2-bromophenyl)-3-butylsulfanyl-1H-1,2,4-triazole
CID 8809371
5-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-chloropyridine
CID 31453206
3-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,2,4-oxadiazole
CID 56798525
3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole
CID 8954102
2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-propan-2-yl-1,3-oxazole
CID 71876297
2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 2087888
4-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide
CID 24526761
2-[(2,3-difluorophenyl)methylsulfanyl]pyrimidine
CID 47124414
N-(2-benzylphenyl)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2085565
4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-oxazole
CID 31626910
4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 7398560

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromophenyl)-3-[(2,3-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-(2-bromophenyl)-3-[(2,3-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazole (CID 24521273) is 5-(2-bromophenyl)-3-[(2,3-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-(2-bromophenyl)-3-[(2,3-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-(2-bromophenyl)-3-[(2,3-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazole is Fc1cccc(CSc2n[nH]c(-c3ccccc3Br)n2)c1F.
What is the InChIKey of 5-(2-bromophenyl)-3-[(2,3-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is BMQRZNASJLJROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF2N3S/c16-11-6-2-1-5-10(11)14-19-15(21-20-14)22-8-9-4-3-7-12(17)13(9)18/h1-7H,8H2,(H,19,20,21).
What are the key properties of 5-(2-bromophenyl)-3-[(2,3-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazole?
5-(2-bromophenyl)-3-[(2,3-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 382.23 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromophenyl)-3-[(2,3-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 24521273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).