3-[(2-bromophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine

C16H15BrN4OS — CID 7879620

IUPAC3-[(2-bromophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
SMILESCOc1ccc(-c2nnc(SCc3ccccc3Br)n2N)cc1
InChIInChI=1S/C16H15BrN4OS/c1-22-13-8-6-11(7-9-13)15-19-20-16(21(15)18)23-10-12-4-2-3-5-14(12)17/h2-9H,10,18H2,1H3
InChIKeyKFKLTIHNDSWTOB-UHFFFAOYSA-N
MW391.29 g/mol
LogP3.72
Rot. Bonds5

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

3-[(2-bromophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine (PubChem CID 7879620) has the molecular formula C16H15BrN4OS and a molecular weight of 391.29 g/mol. Its IUPAC name is 3-[(2-bromophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(2-bromophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
PubChem CID7879620
Molecular FormulaC16H15BrN4OS
Molecular Weight391.29 g/mol
Exact Mass390.01
IUPAC Name3-[(2-bromophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
SMILESCOc1ccc(-c2nnc(SCc3ccccc3Br)n2N)cc1
InChIInChI=1S/C16H15BrN4OS/c1-22-13-8-6-11(7-9-13)15-19-20-16(21(15)18)23-10-12-4-2-3-5-14(12)17/h2-9H,10,18H2,1H3
InChIKeyKFKLTIHNDSWTOB-UHFFFAOYSA-N
XLogP3.72
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.29
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 31838810
3-[2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 139224320
3-[(2,6-difluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 937212
3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 2524873
3-[(3-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 931784
3-[(2-bromophenyl)methylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazol-4-amine
CID 7989790
3-(4-methoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-4-amine
CID 19194749
3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 40764357
3-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 35498840
3-[(4-methoxyphenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazol-4-amine
CID 936376
3-(4-methoxyphenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 2524673
3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 2662526

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(2-bromophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine (CID 7879620) is 3-[(2-bromophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(2-bromophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(2-bromophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine is COc1ccc(-c2nnc(SCc3ccccc3Br)n2N)cc1.
What is the InChIKey of 3-[(2-bromophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine?
The InChIKey is KFKLTIHNDSWTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4OS/c1-22-13-8-6-11(7-9-13)15-19-20-16(21(15)18)23-10-12-4-2-3-5-14(12)17/h2-9H,10,18H2,1H3.
What are the key properties of 3-[(2-bromophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine?
3-[(2-bromophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine has a molecular weight of 391.29 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 7879620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).