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

C18H20BrN3S2 — CID 19718984

IUPAC3-[(3-bromophenyl)methylsulfanyl]-5-(5-ethylthiophen-3-yl)-4-propyl-1,2,4-triazole
SMILESCCCn1c(SCc2cccc(Br)c2)nnc1-c1csc(CC)c1
InChIInChI=1S/C18H20BrN3S2/c1-3-8-22-17(14-10-16(4-2)23-12-14)20-21-18(22)24-11-13-6-5-7-15(19)9-13/h5-7,9-10,12H,3-4,8,11H2,1-2H3
InChIKeyZEAXQKARGMYZQY-UHFFFAOYSA-N
MW422.42 g/mol
LogP6.03
Rot. Bonds7

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

3-[(3-bromophenyl)methylsulfanyl]-5-(5-ethylthiophen-3-yl)-4-propyl-1,2,4-triazole (PubChem CID 19718984) has the molecular formula C18H20BrN3S2 and a molecular weight of 422.42 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methylsulfanyl]-5-(5-ethylthiophen-3-yl)-4-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-bromophenyl)methylsulfanyl]-5-(5-ethylthiophen-3-yl)-4-propyl-1,2,4-triazole
PubChem CID19718984
Molecular FormulaC18H20BrN3S2
Molecular Weight422.42 g/mol
Exact Mass421.03
IUPAC Name3-[(3-bromophenyl)methylsulfanyl]-5-(5-ethylthiophen-3-yl)-4-propyl-1,2,4-triazole
SMILESCCCn1c(SCc2cccc(Br)c2)nnc1-c1csc(CC)c1
InChIInChI=1S/C18H20BrN3S2/c1-3-8-22-17(14-10-16(4-2)23-12-14)20-21-18(22)24-11-13-6-5-7-15(19)9-13/h5-7,9-10,12H,3-4,8,11H2,1-2H3
InChIKeyZEAXQKARGMYZQY-UHFFFAOYSA-N
XLogP6.03
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.42
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-(5-ethylthiophen-3-yl)-1,2,4-triazole
CID 19718549
3-[(3-methoxyphenyl)methylsulfanyl]-4-propyl-5-(5-propylthiophen-3-yl)-1,2,4-triazole
CID 19719623
3-(5-ethylthiophen-3-yl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19718409
2-[[5-(5-ethylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 19718919
3-[(3-bromophenyl)methylsulfanyl]-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazole
CID 19723101
3-(5-bromofuran-2-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
CID 19724997
2-[[5-(5-ethylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 19718906
3-[(3-fluorophenyl)methylsulfanyl]-5-phenyl-4-propyl-1,2,4-triazole
CID 126093238
3-benzylsulfanyl-5-phenyl-4-propyl-1,2,4-triazole
CID 126096377
3-[(4-fluorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazole
CID 19717972
3-[(3-bromophenyl)methylsulfanyl]-5-(3,5-dimethoxyphenyl)-4-ethyl-1,2,4-triazole
CID 92645023
3-(1-benzothiophen-3-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
CID 19723715

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methylsulfanyl]-5-(5-ethylthiophen-3-yl)-4-propyl-1,2,4-triazole?
The IUPAC name of 3-[(3-bromophenyl)methylsulfanyl]-5-(5-ethylthiophen-3-yl)-4-propyl-1,2,4-triazole (CID 19718984) is 3-[(3-bromophenyl)methylsulfanyl]-5-(5-ethylthiophen-3-yl)-4-propyl-1,2,4-triazole.
What is the SMILES notation for 3-[(3-bromophenyl)methylsulfanyl]-5-(5-ethylthiophen-3-yl)-4-propyl-1,2,4-triazole?
The canonical SMILES for 3-[(3-bromophenyl)methylsulfanyl]-5-(5-ethylthiophen-3-yl)-4-propyl-1,2,4-triazole is CCCn1c(SCc2cccc(Br)c2)nnc1-c1csc(CC)c1.
What is the InChIKey of 3-[(3-bromophenyl)methylsulfanyl]-5-(5-ethylthiophen-3-yl)-4-propyl-1,2,4-triazole?
The InChIKey is ZEAXQKARGMYZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3S2/c1-3-8-22-17(14-10-16(4-2)23-12-14)20-21-18(22)24-11-13-6-5-7-15(19)9-13/h5-7,9-10,12H,3-4,8,11H2,1-2H3.
What are the key properties of 3-[(3-bromophenyl)methylsulfanyl]-5-(5-ethylthiophen-3-yl)-4-propyl-1,2,4-triazole?
3-[(3-bromophenyl)methylsulfanyl]-5-(5-ethylthiophen-3-yl)-4-propyl-1,2,4-triazole has a molecular weight of 422.42 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methylsulfanyl]-5-(5-ethylthiophen-3-yl)-4-propyl-1,2,4-triazole is sourced from PubChem (CID 19718984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).