2-(benzenesulfonyl)-N-[(3-bromophenyl)methyl]-5-(furan-2-yl)-1,2,4-triazol-3-amine

C19H15BrN4O3S — CID 46263900

IUPAC2-(benzenesulfonyl)-N-[(3-bromophenyl)methyl]-5-(furan-2-yl)-1,2,4-triazol-3-amine
SMILESO=S(=O)(c1ccccc1)n1nc(-c2ccco2)nc1NCc1cccc(Br)c1
InChIInChI=1S/C19H15BrN4O3S/c20-15-7-4-6-14(12-15)13-21-19-22-18(17-10-5-11-27-17)23-24(19)28(25,26)16-8-2-1-3-9-16/h1-12H,13H2,(H,21,22,23)
InChIKeyBDXQBLHJBGUSID-UHFFFAOYSA-N
MW459.33 g/mol
LogP4.15
Rot. Bonds6

About 2-(benzenesulfonyl)-N-[(3-bromophenyl)methyl]-5-(furan-2-yl)-1,2,4-triazol-3-amine

2-(benzenesulfonyl)-N-[(3-bromophenyl)methyl]-5-(furan-2-yl)-1,2,4-triazol-3-amine (PubChem CID 46263900) has the molecular formula C19H15BrN4O3S and a molecular weight of 459.33 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-N-[(3-bromophenyl)methyl]-5-(furan-2-yl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name2-(benzenesulfonyl)-N-[(3-bromophenyl)methyl]-5-(furan-2-yl)-1,2,4-triazol-3-amine
PubChem CID46263900
Molecular FormulaC19H15BrN4O3S
Molecular Weight459.33 g/mol
Exact Mass458.00
IUPAC Name2-(benzenesulfonyl)-N-[(3-bromophenyl)methyl]-5-(furan-2-yl)-1,2,4-triazol-3-amine
SMILESO=S(=O)(c1ccccc1)n1nc(-c2ccco2)nc1NCc1cccc(Br)c1
InChIInChI=1S/C19H15BrN4O3S/c20-15-7-4-6-14(12-15)13-21-19-22-18(17-10-5-11-27-17)23-24(19)28(25,26)16-8-2-1-3-9-16/h1-12H,13H2,(H,21,22,23)
InChIKeyBDXQBLHJBGUSID-UHFFFAOYSA-N
XLogP4.15
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.33
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-N-[(3-bromophenyl)methyl]-5-(furan-2-yl)-1,2,4-triazol-3-amine?
The IUPAC name of 2-(benzenesulfonyl)-N-[(3-bromophenyl)methyl]-5-(furan-2-yl)-1,2,4-triazol-3-amine (CID 46263900) is 2-(benzenesulfonyl)-N-[(3-bromophenyl)methyl]-5-(furan-2-yl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 2-(benzenesulfonyl)-N-[(3-bromophenyl)methyl]-5-(furan-2-yl)-1,2,4-triazol-3-amine?
The canonical SMILES for 2-(benzenesulfonyl)-N-[(3-bromophenyl)methyl]-5-(furan-2-yl)-1,2,4-triazol-3-amine is O=S(=O)(c1ccccc1)n1nc(-c2ccco2)nc1NCc1cccc(Br)c1.
What is the InChIKey of 2-(benzenesulfonyl)-N-[(3-bromophenyl)methyl]-5-(furan-2-yl)-1,2,4-triazol-3-amine?
The InChIKey is BDXQBLHJBGUSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4O3S/c20-15-7-4-6-14(12-15)13-21-19-22-18(17-10-5-11-27-17)23-24(19)28(25,26)16-8-2-1-3-9-16/h1-12H,13H2,(H,21,22,23).
What are the key properties of 2-(benzenesulfonyl)-N-[(3-bromophenyl)methyl]-5-(furan-2-yl)-1,2,4-triazol-3-amine?
2-(benzenesulfonyl)-N-[(3-bromophenyl)methyl]-5-(furan-2-yl)-1,2,4-triazol-3-amine has a molecular weight of 459.33 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-N-[(3-bromophenyl)methyl]-5-(furan-2-yl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 46263900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).