3-[2-(aminomethyl)phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one

C12H16N4OS — CID 55238120

IUPAC3-[2-(aminomethyl)phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(Sc2ccccc2CN)n[nH]c1=O
InChIInChI=1S/C12H16N4OS/c1-8(2)16-11(17)14-15-12(16)18-10-6-4-3-5-9(10)7-13/h3-6,8H,7,13H2,1-2H3,(H,14,17)
InChIKeyWEBHPAGXZYJQLN-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.76
Rot. Bonds4

About 3-[2-(aminomethyl)phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one

3-[2-(aminomethyl)phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 55238120) has the molecular formula C12H16N4OS and a molecular weight of 264.35 g/mol. Its IUPAC name is 3-[2-(aminomethyl)phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(aminomethyl)phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID55238120
Molecular FormulaC12H16N4OS
Molecular Weight264.35 g/mol
Exact Mass264.10
IUPAC Name3-[2-(aminomethyl)phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(Sc2ccccc2CN)n[nH]c1=O
InChIInChI=1S/C12H16N4OS/c1-8(2)16-11(17)14-15-12(16)18-10-6-4-3-5-9(10)7-13/h3-6,8H,7,13H2,1-2H3,(H,14,17)
InChIKeyWEBHPAGXZYJQLN-UHFFFAOYSA-N
XLogP1.76
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(aminomethyl)phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-(aminomethyl)phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 55238120) is 3-[2-(aminomethyl)phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(aminomethyl)phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(aminomethyl)phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is CC(C)n1c(Sc2ccccc2CN)n[nH]c1=O.
What is the InChIKey of 3-[2-(aminomethyl)phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is WEBHPAGXZYJQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS/c1-8(2)16-11(17)14-15-12(16)18-10-6-4-3-5-9(10)7-13/h3-6,8H,7,13H2,1-2H3,(H,14,17).
What are the key properties of 3-[2-(aminomethyl)phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-[2-(aminomethyl)phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 264.35 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(aminomethyl)phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 55238120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).