3-[(1S,2S)-1-amino-2-methylbutyl]-4-propyl-1H-1,2,4-triazol-5-one

C10H20N4O — CID 102655154

IUPAC3-[(1S,2S)-1-amino-2-methylbutyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c([C@@H](N)[C@@H](C)CC)n[nH]c1=O
InChIInChI=1S/C10H20N4O/c1-4-6-14-9(12-13-10(14)15)8(11)7(3)5-2/h7-8H,4-6,11H2,1-3H3,(H,13,15)/t7-,8-/m0/s1
InChIKeyQKOONLZSBOCWCD-YUMQZZPRSA-N
MW212.30 g/mol
LogP1.03
Rot. Bonds5

About 3-[(1S,2S)-1-amino-2-methylbutyl]-4-propyl-1H-1,2,4-triazol-5-one

3-[(1S,2S)-1-amino-2-methylbutyl]-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 102655154) has the molecular formula C10H20N4O and a molecular weight of 212.30 g/mol. Its IUPAC name is 3-[(1S,2S)-1-amino-2-methylbutyl]-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(1S,2S)-1-amino-2-methylbutyl]-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID102655154
Molecular FormulaC10H20N4O
Molecular Weight212.30 g/mol
Exact Mass212.16
IUPAC Name3-[(1S,2S)-1-amino-2-methylbutyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c([C@@H](N)[C@@H](C)CC)n[nH]c1=O
InChIInChI=1S/C10H20N4O/c1-4-6-14-9(12-13-10(14)15)8(11)7(3)5-2/h7-8H,4-6,11H2,1-3H3,(H,13,15)/t7-,8-/m0/s1
InChIKeyQKOONLZSBOCWCD-YUMQZZPRSA-N
XLogP1.03
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.30
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1S,2S)-1-amino-2-methylbutyl]-4-tert-butyl-1H-1,2,4-triazol-5-one
CID 102655145
3-[(1S)-1,5-diaminopentyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 102655094
3-[(1S,2S)-1-amino-2-methylbutyl]-4-cyclohexyl-1H-1,2,4-triazol-5-one
CID 102655163
(1S)-2-methyl-1-(5-methyl-4-propyl-1,2,4-triazol-3-yl)butan-1-amine
CID 104900421
3-(2-methylpropylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 78765597
3-(4-aminoheptan-3-ylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 64633132
3-[3-[(1S,2S)-1-amino-2-methylbutyl]-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile
CID 102655137
3-[(1R)-1-aminoethyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 124571201
3-(2-amino-3,3-dimethylbutyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 64634515
3-(1-amino-1-phenylbutan-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 64632344
methyl 2-methyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate
CID 79391694
(2S)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 94782975

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-1-amino-2-methylbutyl]-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(1S,2S)-1-amino-2-methylbutyl]-4-propyl-1H-1,2,4-triazol-5-one (CID 102655154) is 3-[(1S,2S)-1-amino-2-methylbutyl]-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(1S,2S)-1-amino-2-methylbutyl]-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(1S,2S)-1-amino-2-methylbutyl]-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c([C@@H](N)[C@@H](C)CC)n[nH]c1=O.
What is the InChIKey of 3-[(1S,2S)-1-amino-2-methylbutyl]-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is QKOONLZSBOCWCD-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H20N4O/c1-4-6-14-9(12-13-10(14)15)8(11)7(3)5-2/h7-8H,4-6,11H2,1-3H3,(H,13,15)/t7-,8-/m0/s1.
What are the key properties of 3-[(1S,2S)-1-amino-2-methylbutyl]-4-propyl-1H-1,2,4-triazol-5-one?
3-[(1S,2S)-1-amino-2-methylbutyl]-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 212.30 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-1-amino-2-methylbutyl]-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102655154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).