(E)-2-(3-bromophenyl)-N-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)ethenesulfonamide

C15H17BrN4O2S — CID 128999181

IUPAC(E)-2-(3-bromophenyl)-N-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)ethenesulfonamide
SMILESCc1nc2n(n1)CCCC2NS(=O)(=O)/C=C/c1cccc(Br)c1
InChIInChI=1S/C15H17BrN4O2S/c1-11-17-15-14(6-3-8-20(15)18-11)19-23(21,22)9-7-12-4-2-5-13(16)10-12/h2,4-5,7,9-10,14,19H,3,6,8H2,1H3/b9-7+
InChIKeyIIYIYEOBYOIFAT-VQHVLOKHSA-N
MW397.30 g/mol
LogP2.77
Rot. Bonds4

About (E)-2-(3-bromophenyl)-N-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)ethenesulfonamide

(E)-2-(3-bromophenyl)-N-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)ethenesulfonamide (PubChem CID 128999181) has the molecular formula C15H17BrN4O2S and a molecular weight of 397.30 g/mol. Its IUPAC name is (E)-2-(3-bromophenyl)-N-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)ethenesulfonamide.

Molecular Properties

Compound Name(E)-2-(3-bromophenyl)-N-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)ethenesulfonamide
PubChem CID128999181
Molecular FormulaC15H17BrN4O2S
Molecular Weight397.30 g/mol
Exact Mass396.03
IUPAC Name(E)-2-(3-bromophenyl)-N-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)ethenesulfonamide
SMILESCc1nc2n(n1)CCCC2NS(=O)(=O)/C=C/c1cccc(Br)c1
InChIInChI=1S/C15H17BrN4O2S/c1-11-17-15-14(6-3-8-20(15)18-11)19-23(21,22)9-7-12-4-2-5-13(16)10-12/h2,4-5,7,9-10,14,19H,3,6,8H2,1H3/b9-7+
InChIKeyIIYIYEOBYOIFAT-VQHVLOKHSA-N
XLogP2.77
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(3-bromophenyl)-N-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)ethenesulfonamide?
The IUPAC name of (E)-2-(3-bromophenyl)-N-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)ethenesulfonamide (CID 128999181) is (E)-2-(3-bromophenyl)-N-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)ethenesulfonamide.
What is the SMILES notation for (E)-2-(3-bromophenyl)-N-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)ethenesulfonamide?
The canonical SMILES for (E)-2-(3-bromophenyl)-N-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)ethenesulfonamide is Cc1nc2n(n1)CCCC2NS(=O)(=O)/C=C/c1cccc(Br)c1.
What is the InChIKey of (E)-2-(3-bromophenyl)-N-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)ethenesulfonamide?
The InChIKey is IIYIYEOBYOIFAT-VQHVLOKHSA-N. The full InChI is InChI=1S/C15H17BrN4O2S/c1-11-17-15-14(6-3-8-20(15)18-11)19-23(21,22)9-7-12-4-2-5-13(16)10-12/h2,4-5,7,9-10,14,19H,3,6,8H2,1H3/b9-7+.
What are the key properties of (E)-2-(3-bromophenyl)-N-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)ethenesulfonamide?
(E)-2-(3-bromophenyl)-N-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)ethenesulfonamide has a molecular weight of 397.30 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3-bromophenyl)-N-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)ethenesulfonamide is sourced from PubChem (CID 128999181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).