3-(3-aminobutan-2-ylsulfanyl)-4-methyl-1H-1,2,4-triazol-5-one

C7H14N4OS — CID 64634355

IUPAC3-(3-aminobutan-2-ylsulfanyl)-4-methyl-1H-1,2,4-triazol-5-one
SMILESCC(N)C(C)Sc1n[nH]c(=O)n1C
InChIInChI=1S/C7H14N4OS/c1-4(8)5(2)13-7-10-9-6(12)11(7)3/h4-5H,8H2,1-3H3,(H,9,12)
InChIKeyKWIKGMSJMUCTPE-UHFFFAOYSA-N
MW202.28 g/mol
LogP-0.06
Rot. Bonds3

About 3-(3-aminobutan-2-ylsulfanyl)-4-methyl-1H-1,2,4-triazol-5-one

3-(3-aminobutan-2-ylsulfanyl)-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 64634355) has the molecular formula C7H14N4OS and a molecular weight of 202.28 g/mol. Its IUPAC name is 3-(3-aminobutan-2-ylsulfanyl)-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(3-aminobutan-2-ylsulfanyl)-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID64634355
Molecular FormulaC7H14N4OS
Molecular Weight202.28 g/mol
Exact Mass202.09
IUPAC Name3-(3-aminobutan-2-ylsulfanyl)-4-methyl-1H-1,2,4-triazol-5-one
SMILESCC(N)C(C)Sc1n[nH]c(=O)n1C
InChIInChI=1S/C7H14N4OS/c1-4(8)5(2)13-7-10-9-6(12)11(7)3/h4-5H,8H2,1-3H3,(H,9,12)
InChIKeyKWIKGMSJMUCTPE-UHFFFAOYSA-N
XLogP-0.06
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminobutan-2-ylsulfanyl)-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(3-aminobutan-2-ylsulfanyl)-4-methyl-1H-1,2,4-triazol-5-one (CID 64634355) is 3-(3-aminobutan-2-ylsulfanyl)-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(3-aminobutan-2-ylsulfanyl)-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(3-aminobutan-2-ylsulfanyl)-4-methyl-1H-1,2,4-triazol-5-one is CC(N)C(C)Sc1n[nH]c(=O)n1C.
What is the InChIKey of 3-(3-aminobutan-2-ylsulfanyl)-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is KWIKGMSJMUCTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4OS/c1-4(8)5(2)13-7-10-9-6(12)11(7)3/h4-5H,8H2,1-3H3,(H,9,12).
What are the key properties of 3-(3-aminobutan-2-ylsulfanyl)-4-methyl-1H-1,2,4-triazol-5-one?
3-(3-aminobutan-2-ylsulfanyl)-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 202.28 g/mol, XLogP of -0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminobutan-2-ylsulfanyl)-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 64634355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).