3-[2-(2-aminoethyl)-5-bromophenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one

C12H15BrN4OS — CID 55238740

IUPAC3-[2-(2-aminoethyl)-5-bromophenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2cc(Br)ccc2CCN)n[nH]c1=O
InChIInChI=1S/C12H15BrN4OS/c1-2-17-11(18)15-16-12(17)19-10-7-9(13)4-3-8(10)5-6-14/h3-4,7H,2,5-6,14H2,1H3,(H,15,18)
InChIKeyVNXNVHMAIRWENQ-UHFFFAOYSA-N
MW343.25 g/mol
LogP2.01
Rot. Bonds5

About 3-[2-(2-aminoethyl)-5-bromophenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one

3-[2-(2-aminoethyl)-5-bromophenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 55238740) has the molecular formula C12H15BrN4OS and a molecular weight of 343.25 g/mol. Its IUPAC name is 3-[2-(2-aminoethyl)-5-bromophenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(2-aminoethyl)-5-bromophenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID55238740
Molecular FormulaC12H15BrN4OS
Molecular Weight343.25 g/mol
Exact Mass342.01
IUPAC Name3-[2-(2-aminoethyl)-5-bromophenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2cc(Br)ccc2CCN)n[nH]c1=O
InChIInChI=1S/C12H15BrN4OS/c1-2-17-11(18)15-16-12(17)19-10-7-9(13)4-3-8(10)5-6-14/h3-4,7H,2,5-6,14H2,1H3,(H,15,18)
InChIKeyVNXNVHMAIRWENQ-UHFFFAOYSA-N
XLogP2.01
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-aminoethyl)-5-bromophenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-(2-aminoethyl)-5-bromophenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (CID 55238740) is 3-[2-(2-aminoethyl)-5-bromophenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(2-aminoethyl)-5-bromophenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(2-aminoethyl)-5-bromophenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(Sc2cc(Br)ccc2CCN)n[nH]c1=O.
What is the InChIKey of 3-[2-(2-aminoethyl)-5-bromophenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is VNXNVHMAIRWENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4OS/c1-2-17-11(18)15-16-12(17)19-10-7-9(13)4-3-8(10)5-6-14/h3-4,7H,2,5-6,14H2,1H3,(H,15,18).
What are the key properties of 3-[2-(2-aminoethyl)-5-bromophenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
3-[2-(2-aminoethyl)-5-bromophenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 343.25 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-aminoethyl)-5-bromophenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 55238740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).