3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine

C14H13BrN4O2S — CID 8581500

IUPAC3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine
SMILESCOc1ccc(Br)cc1CSc1nnc(-c2ccco2)n1N
InChIInChI=1S/C14H13BrN4O2S/c1-20-11-5-4-10(15)7-9(11)8-22-14-18-17-13(19(14)16)12-3-2-6-21-12/h2-7H,8,16H2,1H3
InChIKeyGRRIZRUTFQZKKF-UHFFFAOYSA-N
MW381.26 g/mol
LogP3.32
Rot. Bonds5

About 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine

3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine (PubChem CID 8581500) has the molecular formula C14H13BrN4O2S and a molecular weight of 381.26 g/mol. Its IUPAC name is 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine
PubChem CID8581500
Molecular FormulaC14H13BrN4O2S
Molecular Weight381.26 g/mol
Exact Mass379.99
IUPAC Name3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine
SMILESCOc1ccc(Br)cc1CSc1nnc(-c2ccco2)n1N
InChIInChI=1S/C14H13BrN4O2S/c1-20-11-5-4-10(15)7-9(11)8-22-14-18-17-13(19(14)16)12-3-2-6-21-12/h2-7H,8,16H2,1H3
InChIKeyGRRIZRUTFQZKKF-UHFFFAOYSA-N
XLogP3.32
TPSA79.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole
CID 27929242
3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazole
CID 36750939
3-(furan-2-yl)-5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 7629920
3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 7816178
3-(furan-2-yl)-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 6457297
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 84602258
ethyl N-[2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 4852588
3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-5-methyl-1,2,4-triazole
CID 8631361
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,3-dimethoxyphenyl)methyl]-N-methylacetamide
CID 4791616
3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine
CID 7273058
4-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)butan-1-one
CID 7638166
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-tribromophenyl)acetamide
CID 1423394

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine (CID 8581500) is 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine is COc1ccc(Br)cc1CSc1nnc(-c2ccco2)n1N.
What is the InChIKey of 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine?
The InChIKey is GRRIZRUTFQZKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O2S/c1-20-11-5-4-10(15)7-9(11)8-22-14-18-17-13(19(14)16)12-3-2-6-21-12/h2-7H,8,16H2,1H3.
What are the key properties of 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine?
3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine has a molecular weight of 381.26 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 8581500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).