3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-cyclopropyl-4-ethyl-1,2,4-triazole

C14H15BrFN3S — CID 47115164

IUPAC3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-cyclopropyl-4-ethyl-1,2,4-triazole
SMILESCCn1c(SCc2ccc(Br)cc2F)nnc1C1CC1
InChIInChI=1S/C14H15BrFN3S/c1-2-19-13(9-3-4-9)17-18-14(19)20-8-10-5-6-11(15)7-12(10)16/h5-7,9H,2-4,8H2,1H3
InChIKeyIABHATOCZLRWBT-UHFFFAOYSA-N
MW356.26 g/mol
LogP4.37
Rot. Bonds5

About 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-cyclopropyl-4-ethyl-1,2,4-triazole

3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-cyclopropyl-4-ethyl-1,2,4-triazole (PubChem CID 47115164) has the molecular formula C14H15BrFN3S and a molecular weight of 356.26 g/mol. Its IUPAC name is 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-cyclopropyl-4-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-cyclopropyl-4-ethyl-1,2,4-triazole
PubChem CID47115164
Molecular FormulaC14H15BrFN3S
Molecular Weight356.26 g/mol
Exact Mass355.02
IUPAC Name3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-cyclopropyl-4-ethyl-1,2,4-triazole
SMILESCCn1c(SCc2ccc(Br)cc2F)nnc1C1CC1
InChIInChI=1S/C14H15BrFN3S/c1-2-19-13(9-3-4-9)17-18-14(19)20-8-10-5-6-11(15)7-12(10)16/h5-7,9H,2-4,8H2,1H3
InChIKeyIABHATOCZLRWBT-UHFFFAOYSA-N
XLogP4.37
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-5-cyclopropyl-4-ethyl-1,2,4-triazole
CID 8724378
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 60626175
3-cyclopentyl-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 17303220
5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1-cyclopropyltetrazole
CID 47124353
N-(3-bromophenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8723716
N-[2-[4-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-fluorophenyl]ethyl]acetamide
CID 46484083
1-[3-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 8723827
4-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]morpholine
CID 75867063
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)ethanone
CID 855130
3-(2-bromoprop-2-enylsulfanyl)-5-cyclopropyl-4-ethyl-1,2,4-triazole
CID 52727937
4-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(3-fluorophenyl)-1,3-oxazole
CID 33345512
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 47115831

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-cyclopropyl-4-ethyl-1,2,4-triazole?
The IUPAC name of 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-cyclopropyl-4-ethyl-1,2,4-triazole (CID 47115164) is 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-cyclopropyl-4-ethyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-cyclopropyl-4-ethyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-cyclopropyl-4-ethyl-1,2,4-triazole is CCn1c(SCc2ccc(Br)cc2F)nnc1C1CC1.
What is the InChIKey of 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-cyclopropyl-4-ethyl-1,2,4-triazole?
The InChIKey is IABHATOCZLRWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFN3S/c1-2-19-13(9-3-4-9)17-18-14(19)20-8-10-5-6-11(15)7-12(10)16/h5-7,9H,2-4,8H2,1H3.
What are the key properties of 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-cyclopropyl-4-ethyl-1,2,4-triazole?
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-cyclopropyl-4-ethyl-1,2,4-triazole has a molecular weight of 356.26 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-cyclopropyl-4-ethyl-1,2,4-triazole is sourced from PubChem (CID 47115164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).