3-[(4-bromophenyl)methylsulfanyl]-5-ethyl-4-propyl-1,2,4-triazole

C14H18BrN3S — CID 17283963

IUPAC3-[(4-bromophenyl)methylsulfanyl]-5-ethyl-4-propyl-1,2,4-triazole
SMILESCCCn1c(CC)nnc1SCc1ccc(Br)cc1
InChIInChI=1S/C14H18BrN3S/c1-3-9-18-13(4-2)16-17-14(18)19-10-11-5-7-12(15)8-6-11/h5-8H,3-4,9-10H2,1-2H3
InChIKeyRLDIZQXXFPTLMA-UHFFFAOYSA-N
MW340.29 g/mol
LogP4.31
Rot. Bonds6

About 3-[(4-bromophenyl)methylsulfanyl]-5-ethyl-4-propyl-1,2,4-triazole

3-[(4-bromophenyl)methylsulfanyl]-5-ethyl-4-propyl-1,2,4-triazole (PubChem CID 17283963) has the molecular formula C14H18BrN3S and a molecular weight of 340.29 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methylsulfanyl]-5-ethyl-4-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-bromophenyl)methylsulfanyl]-5-ethyl-4-propyl-1,2,4-triazole
PubChem CID17283963
Molecular FormulaC14H18BrN3S
Molecular Weight340.29 g/mol
Exact Mass339.04
IUPAC Name3-[(4-bromophenyl)methylsulfanyl]-5-ethyl-4-propyl-1,2,4-triazole
SMILESCCCn1c(CC)nnc1SCc1ccc(Br)cc1
InChIInChI=1S/C14H18BrN3S/c1-3-9-18-13(4-2)16-17-14(18)19-10-11-5-7-12(15)8-6-11/h5-8H,3-4,9-10H2,1-2H3
InChIKeyRLDIZQXXFPTLMA-UHFFFAOYSA-N
XLogP4.31
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-bromophenyl)methylsulfanyl]-5-ethyl-4-prop-2-enyl-1,2,4-triazole
CID 19716545
3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazole
CID 19632150
3-benzylsulfanyl-4,5-diethyl-1,2,4-triazole
CID 28563943
3-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
CID 19716666
[5-[(4-nitrophenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 63314052
3-[(4-bromophenyl)methylsulfanyl]-5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 2463550
3-(5-bromofuran-2-yl)-5-[(4-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
CID 19725000
3-[(4-methylphenyl)methylsulfanyl]-5-propan-2-yl-4-propyl-1,2,4-triazole
CID 19717278
3-(5-bromofuran-2-yl)-5-[(4-chlorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
CID 19724998
[5-[(3-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 63314009
3-benzylsulfanyl-5-phenyl-4-propyl-1,2,4-triazole
CID 126096377
3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-4-propyl-1,2,4-triazole
CID 126101832

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-5-ethyl-4-propyl-1,2,4-triazole?
The IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-5-ethyl-4-propyl-1,2,4-triazole (CID 17283963) is 3-[(4-bromophenyl)methylsulfanyl]-5-ethyl-4-propyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-bromophenyl)methylsulfanyl]-5-ethyl-4-propyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-bromophenyl)methylsulfanyl]-5-ethyl-4-propyl-1,2,4-triazole is CCCn1c(CC)nnc1SCc1ccc(Br)cc1.
What is the InChIKey of 3-[(4-bromophenyl)methylsulfanyl]-5-ethyl-4-propyl-1,2,4-triazole?
The InChIKey is RLDIZQXXFPTLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3S/c1-3-9-18-13(4-2)16-17-14(18)19-10-11-5-7-12(15)8-6-11/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of 3-[(4-bromophenyl)methylsulfanyl]-5-ethyl-4-propyl-1,2,4-triazole?
3-[(4-bromophenyl)methylsulfanyl]-5-ethyl-4-propyl-1,2,4-triazole has a molecular weight of 340.29 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methylsulfanyl]-5-ethyl-4-propyl-1,2,4-triazole is sourced from PubChem (CID 17283963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).