3-(5-bromofuran-2-yl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole

C14H11BrFN3OS — CID 17378024

IUPAC3-(5-bromofuran-2-yl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1c(SCc2cccc(F)c2)nnc1-c1ccc(Br)o1
InChIInChI=1S/C14H11BrFN3OS/c1-19-13(11-5-6-12(15)20-11)17-18-14(19)21-8-9-3-2-4-10(16)7-9/h2-7H,8H2,1H3
InChIKeyATZHYRFRQPBFKM-UHFFFAOYSA-N
MW368.23 g/mol
LogP4.27
Rot. Bonds4

About 3-(5-bromofuran-2-yl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole

3-(5-bromofuran-2-yl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (PubChem CID 17378024) has the molecular formula C14H11BrFN3OS and a molecular weight of 368.23 g/mol. Its IUPAC name is 3-(5-bromofuran-2-yl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(5-bromofuran-2-yl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
PubChem CID17378024
Molecular FormulaC14H11BrFN3OS
Molecular Weight368.23 g/mol
Exact Mass366.98
IUPAC Name3-(5-bromofuran-2-yl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1c(SCc2cccc(F)c2)nnc1-c1ccc(Br)o1
InChIInChI=1S/C14H11BrFN3OS/c1-19-13(11-5-6-12(15)20-11)17-18-14(19)21-8-9-3-2-4-10(16)7-9/h2-7H,8H2,1H3
InChIKeyATZHYRFRQPBFKM-UHFFFAOYSA-N
XLogP4.27
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.23
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 6464901
3-(5-bromofuran-2-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
CID 19724997
3-(5-bromofuran-2-yl)-4-ethyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 19724684
3-(2-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 1241890
3-(5-ethylthiophen-3-yl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19718409
3-(5-bromofuran-2-yl)-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 19724697
2-[5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyrazine
CID 938500
2-[[5-(5-bromofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392957
3-(5-bromofuran-2-yl)-5-[(3-bromophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19724981
4-benzyl-3-benzylsulfanyl-5-(5-bromofuran-2-yl)-1,2,4-triazole
CID 18284850
3-(5-bromofuran-2-yl)-5-[(4-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
CID 19725000
4-methyl-3-[[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 4003653

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromofuran-2-yl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(5-bromofuran-2-yl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (CID 17378024) is 3-(5-bromofuran-2-yl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(5-bromofuran-2-yl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(5-bromofuran-2-yl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is Cn1c(SCc2cccc(F)c2)nnc1-c1ccc(Br)o1.
What is the InChIKey of 3-(5-bromofuran-2-yl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The InChIKey is ATZHYRFRQPBFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFN3OS/c1-19-13(11-5-6-12(15)20-11)17-18-14(19)21-8-9-3-2-4-10(16)7-9/h2-7H,8H2,1H3.
What are the key properties of 3-(5-bromofuran-2-yl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
3-(5-bromofuran-2-yl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole has a molecular weight of 368.23 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromofuran-2-yl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 17378024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).