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

C10H20N4O — CID 102655176

IUPAC3-[(1S)-1-amino-3-methylbutyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)C[C@H](N)c1n[nH]c(=O)n1C(C)C
InChIInChI=1S/C10H20N4O/c1-6(2)5-8(11)9-12-13-10(15)14(9)7(3)4/h6-8H,5,11H2,1-4H3,(H,13,15)/t8-/m0/s1
InChIKeyZKEYCWKVHWTUBQ-QMMMGPOBSA-N
MW212.30 g/mol
LogP1.20
Rot. Bonds4

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

3-[(1S)-1-amino-3-methylbutyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 102655176) has the molecular formula C10H20N4O and a molecular weight of 212.30 g/mol. Its IUPAC name is 3-[(1S)-1-amino-3-methylbutyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(1S)-1-amino-3-methylbutyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID102655176
Molecular FormulaC10H20N4O
Molecular Weight212.30 g/mol
Exact Mass212.16
IUPAC Name3-[(1S)-1-amino-3-methylbutyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)C[C@H](N)c1n[nH]c(=O)n1C(C)C
InChIInChI=1S/C10H20N4O/c1-6(2)5-8(11)9-12-13-10(15)14(9)7(3)4/h6-8H,5,11H2,1-4H3,(H,13,15)/t8-/m0/s1
InChIKeyZKEYCWKVHWTUBQ-QMMMGPOBSA-N
XLogP1.20
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.30
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-amino-3-methylbutyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(1S)-1-amino-3-methylbutyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 102655176) is 3-[(1S)-1-amino-3-methylbutyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(1S)-1-amino-3-methylbutyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(1S)-1-amino-3-methylbutyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one is CC(C)C[C@H](N)c1n[nH]c(=O)n1C(C)C.
What is the InChIKey of 3-[(1S)-1-amino-3-methylbutyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is ZKEYCWKVHWTUBQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H20N4O/c1-6(2)5-8(11)9-12-13-10(15)14(9)7(3)4/h6-8H,5,11H2,1-4H3,(H,13,15)/t8-/m0/s1.
What are the key properties of 3-[(1S)-1-amino-3-methylbutyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-[(1S)-1-amino-3-methylbutyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 212.30 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-amino-3-methylbutyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102655176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).