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

C10H18N4O — CID 102655184

IUPAC3-[(1S)-1-amino-3-methylbutyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESCC(C)C[C@H](N)c1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C10H18N4O/c1-6(2)5-8(11)9-12-13-10(15)14(9)7-3-4-7/h6-8H,3-5,11H2,1-2H3,(H,13,15)/t8-/m0/s1
InChIKeyCCBIVSIYBGYFNO-QMMMGPOBSA-N
MW210.28 g/mol
LogP0.95
Rot. Bonds4

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

3-[(1S)-1-amino-3-methylbutyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 102655184) has the molecular formula C10H18N4O and a molecular weight of 210.28 g/mol. Its IUPAC name is 3-[(1S)-1-amino-3-methylbutyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(1S)-1-amino-3-methylbutyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID102655184
Molecular FormulaC10H18N4O
Molecular Weight210.28 g/mol
Exact Mass210.15
IUPAC Name3-[(1S)-1-amino-3-methylbutyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESCC(C)C[C@H](N)c1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C10H18N4O/c1-6(2)5-8(11)9-12-13-10(15)14(9)7-3-4-7/h6-8H,3-5,11H2,1-2H3,(H,13,15)/t8-/m0/s1
InChIKeyCCBIVSIYBGYFNO-QMMMGPOBSA-N
XLogP0.95
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 50.95
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-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(1S)-1-amino-3-methylbutyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 102655184) is 3-[(1S)-1-amino-3-methylbutyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(1S)-1-amino-3-methylbutyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(1S)-1-amino-3-methylbutyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one is CC(C)C[C@H](N)c1n[nH]c(=O)n1C1CC1.
What is the InChIKey of 3-[(1S)-1-amino-3-methylbutyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is CCBIVSIYBGYFNO-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H18N4O/c1-6(2)5-8(11)9-12-13-10(15)14(9)7-3-4-7/h6-8H,3-5,11H2,1-2H3,(H,13,15)/t8-/m0/s1.
What are the key properties of 3-[(1S)-1-amino-3-methylbutyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-[(1S)-1-amino-3-methylbutyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 210.28 g/mol, XLogP of 0.95, 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-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102655184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).