3-(4-amino-3-propan-2-yloxyphenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one

C14H20N4O2S — CID 83005761

IUPAC3-(4-amino-3-propan-2-yloxyphenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)Oc1cc(Sc2n[nH]c(=O)n2C(C)C)ccc1N
InChIInChI=1S/C14H20N4O2S/c1-8(2)18-13(19)16-17-14(18)21-10-5-6-11(15)12(7-10)20-9(3)4/h5-9H,15H2,1-4H3,(H,16,19)
InChIKeyDZMMEHOUUSIJAF-UHFFFAOYSA-N
MW308.41 g/mol
LogP2.67
Rot. Bonds5

About 3-(4-amino-3-propan-2-yloxyphenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one

3-(4-amino-3-propan-2-yloxyphenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 83005761) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is 3-(4-amino-3-propan-2-yloxyphenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(4-amino-3-propan-2-yloxyphenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID83005761
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Name3-(4-amino-3-propan-2-yloxyphenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)Oc1cc(Sc2n[nH]c(=O)n2C(C)C)ccc1N
InChIInChI=1S/C14H20N4O2S/c1-8(2)18-13(19)16-17-14(18)21-10-5-6-11(15)12(7-10)20-9(3)4/h5-9H,15H2,1-4H3,(H,16,19)
InChIKeyDZMMEHOUUSIJAF-UHFFFAOYSA-N
XLogP2.67
TPSA85.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3-propan-2-yloxyphenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(4-amino-3-propan-2-yloxyphenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 83005761) is 3-(4-amino-3-propan-2-yloxyphenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(4-amino-3-propan-2-yloxyphenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(4-amino-3-propan-2-yloxyphenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is CC(C)Oc1cc(Sc2n[nH]c(=O)n2C(C)C)ccc1N.
What is the InChIKey of 3-(4-amino-3-propan-2-yloxyphenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is DZMMEHOUUSIJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-8(2)18-13(19)16-17-14(18)21-10-5-6-11(15)12(7-10)20-9(3)4/h5-9H,15H2,1-4H3,(H,16,19).
What are the key properties of 3-(4-amino-3-propan-2-yloxyphenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-(4-amino-3-propan-2-yloxyphenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 308.41 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3-propan-2-yloxyphenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 83005761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).