3-(5-bromofuran-2-yl)-5-[(4-chlorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole

C16H15BrClN3OS — CID 19724998

IUPAC3-(5-bromofuran-2-yl)-5-[(4-chlorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
SMILESCCCn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Br)o1
InChIInChI=1S/C16H15BrClN3OS/c1-2-9-21-15(13-7-8-14(17)22-13)19-20-16(21)23-10-11-3-5-12(18)6-4-11/h3-8H,2,9-10H2,1H3
InChIKeyHZMVIUCOZZPROB-UHFFFAOYSA-N
MW412.74 g/mol
LogP5.66
Rot. Bonds6

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

3-(5-bromofuran-2-yl)-5-[(4-chlorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole (PubChem CID 19724998) has the molecular formula C16H15BrClN3OS and a molecular weight of 412.74 g/mol. Its IUPAC name is 3-(5-bromofuran-2-yl)-5-[(4-chlorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(5-bromofuran-2-yl)-5-[(4-chlorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
PubChem CID19724998
Molecular FormulaC16H15BrClN3OS
Molecular Weight412.74 g/mol
Exact Mass410.98
IUPAC Name3-(5-bromofuran-2-yl)-5-[(4-chlorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
SMILESCCCn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Br)o1
InChIInChI=1S/C16H15BrClN3OS/c1-2-9-21-15(13-7-8-14(17)22-13)19-20-16(21)23-10-11-3-5-12(18)6-4-11/h3-8H,2,9-10H2,1H3
InChIKeyHZMVIUCOZZPROB-UHFFFAOYSA-N
XLogP5.66
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.74
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-bromofuran-2-yl)-5-[(4-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
CID 19725000
3-(5-bromofuran-2-yl)-5-[(4-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19724843
3-(5-bromofuran-2-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
CID 19724997
3-(5-bromofuran-2-yl)-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
CID 19724999
4-benzyl-3-benzylsulfanyl-5-(5-bromofuran-2-yl)-1,2,4-triazole
CID 18284850
2-[[5-(5-bromofuran-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 19725066
3-(5-bromofuran-2-yl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 19724701
3-[(4-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-propyl-1,2,4-triazole
CID 19724331
2-[[5-(5-bromofuran-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 19725082
3-(5-bromofuran-2-yl)-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 19724697
2-[[5-(5-bromofuran-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide
CID 19725061
3-[(4-chlorophenyl)methylsulfanyl]-5-(5-propan-2-ylthiophen-3-yl)-4-propyl-1,2,4-triazole
CID 19720388

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromofuran-2-yl)-5-[(4-chlorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole?
The IUPAC name of 3-(5-bromofuran-2-yl)-5-[(4-chlorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole (CID 19724998) is 3-(5-bromofuran-2-yl)-5-[(4-chlorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole.
What is the SMILES notation for 3-(5-bromofuran-2-yl)-5-[(4-chlorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole?
The canonical SMILES for 3-(5-bromofuran-2-yl)-5-[(4-chlorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole is CCCn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Br)o1.
What is the InChIKey of 3-(5-bromofuran-2-yl)-5-[(4-chlorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole?
The InChIKey is HZMVIUCOZZPROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClN3OS/c1-2-9-21-15(13-7-8-14(17)22-13)19-20-16(21)23-10-11-3-5-12(18)6-4-11/h3-8H,2,9-10H2,1H3.
What are the key properties of 3-(5-bromofuran-2-yl)-5-[(4-chlorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole?
3-(5-bromofuran-2-yl)-5-[(4-chlorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole has a molecular weight of 412.74 g/mol, XLogP of 5.66, 6 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-[(4-chlorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole is sourced from PubChem (CID 19724998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).