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

C9H18N4OS — CID 64632154

IUPAC3-(3-aminobutan-2-ylsulfanyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(N)C(C)Sc1n[nH]c(=O)n1C(C)C
InChIInChI=1S/C9H18N4OS/c1-5(2)13-8(14)11-12-9(13)15-7(4)6(3)10/h5-7H,10H2,1-4H3,(H,11,14)
InChIKeyKGTFNGWCXWCOSA-UHFFFAOYSA-N
MW230.34 g/mol
LogP0.98
Rot. Bonds4

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

3-(3-aminobutan-2-ylsulfanyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 64632154) has the molecular formula C9H18N4OS and a molecular weight of 230.34 g/mol. Its IUPAC name is 3-(3-aminobutan-2-ylsulfanyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(3-aminobutan-2-ylsulfanyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID64632154
Molecular FormulaC9H18N4OS
Molecular Weight230.34 g/mol
Exact Mass230.12
IUPAC Name3-(3-aminobutan-2-ylsulfanyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(N)C(C)Sc1n[nH]c(=O)n1C(C)C
InChIInChI=1S/C9H18N4OS/c1-5(2)13-8(14)11-12-9(13)15-7(4)6(3)10/h5-7H,10H2,1-4H3,(H,11,14)
InChIKeyKGTFNGWCXWCOSA-UHFFFAOYSA-N
XLogP0.98
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.34
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

3-(3-aminobutan-2-ylsulfanyl)-4-methyl-1H-1,2,4-triazol-5-one
CID 64634355
3-(1-amino-1-phenylpropan-2-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 64634916
2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 62883882
N'-hydroxy-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanimidamide
CID 76975744
N'-hydroxy-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanimidamide
CID 76975735
3-[2-(2-aminoethoxy)ethylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 103482694
3-[2-amino-1-(3-methylphenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 62882149
3-(6-fluoropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 115417363
3-[(5-amino-1,3-thiazol-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 102770302
3-[2-(aminomethyl)phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 55238120
3-[2-(ethylamino)ethylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 62883270
3-[3-(methylamino)propylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 62883271

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminobutan-2-ylsulfanyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(3-aminobutan-2-ylsulfanyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 64632154) is 3-(3-aminobutan-2-ylsulfanyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(3-aminobutan-2-ylsulfanyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(3-aminobutan-2-ylsulfanyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one is CC(N)C(C)Sc1n[nH]c(=O)n1C(C)C.
What is the InChIKey of 3-(3-aminobutan-2-ylsulfanyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is KGTFNGWCXWCOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4OS/c1-5(2)13-8(14)11-12-9(13)15-7(4)6(3)10/h5-7H,10H2,1-4H3,(H,11,14).
What are the key properties of 3-(3-aminobutan-2-ylsulfanyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-(3-aminobutan-2-ylsulfanyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 230.34 g/mol, XLogP of 0.98, 4 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-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 64632154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).