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

C11H22N4O — CID 102655058

IUPAC3-[(1S)-1-amino-2,2-dimethylpropyl]-4-butyl-1H-1,2,4-triazol-5-one
SMILESCCCCn1c([C@@H](N)C(C)(C)C)n[nH]c1=O
InChIInChI=1S/C11H22N4O/c1-5-6-7-15-9(13-14-10(15)16)8(12)11(2,3)4/h8H,5-7,12H2,1-4H3,(H,14,16)/t8-/m1/s1
InChIKeyRGHBYJJQESMXTE-MRVPVSSYSA-N
MW226.32 g/mol
LogP1.42
Rot. Bonds4

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

3-[(1S)-1-amino-2,2-dimethylpropyl]-4-butyl-1H-1,2,4-triazol-5-one (PubChem CID 102655058) has the molecular formula C11H22N4O and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-[(1S)-1-amino-2,2-dimethylpropyl]-4-butyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(1S)-1-amino-2,2-dimethylpropyl]-4-butyl-1H-1,2,4-triazol-5-one
PubChem CID102655058
Molecular FormulaC11H22N4O
Molecular Weight226.32 g/mol
Exact Mass226.18
IUPAC Name3-[(1S)-1-amino-2,2-dimethylpropyl]-4-butyl-1H-1,2,4-triazol-5-one
SMILESCCCCn1c([C@@H](N)C(C)(C)C)n[nH]c1=O
InChIInChI=1S/C11H22N4O/c1-5-6-7-15-9(13-14-10(15)16)8(12)11(2,3)4/h8H,5-7,12H2,1-4H3,(H,14,16)/t8-/m1/s1
InChIKeyRGHBYJJQESMXTE-MRVPVSSYSA-N
XLogP1.42
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1S)-1-amino-2,2-dimethylpropyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
CID 102655064
4-ethyl-5-(1-pyrrolidin-1-ylethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50982700
3-(1-aminopropyl)-4-methyl-1H-1,2,4-triazol-5-one
CID 102654945
4-butan-2-yl-3-propan-2-yl-1H-1,2,4-triazol-5-one
CID 139501855
4-Isopropyl-3-propyl-1H-1,2,4-triazol-5(4H)-one
CID 45096454
3-(3-aminopropyl)-4-butyl-1H-1,2,4-triazol-5-one
CID 81480274
3-(2-aminopropan-2-yl)-4-butyl-1H-1,2,4-triazol-5-one
CID 81480288
3-(2-aminopropan-2-yl)-4-propyl-1H-1,2,4-triazol-5-one
CID 81481257
3-(3-aminopropyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 81481409
3-(2-aminopropan-2-yl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 81481420
3-(3-aminopropyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 81481585
3-(1-aminoethyl)-4-butyl-1H-1,2,4-triazol-5-one
CID 81482013

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-amino-2,2-dimethylpropyl]-4-butyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(1S)-1-amino-2,2-dimethylpropyl]-4-butyl-1H-1,2,4-triazol-5-one (CID 102655058) is 3-[(1S)-1-amino-2,2-dimethylpropyl]-4-butyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(1S)-1-amino-2,2-dimethylpropyl]-4-butyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(1S)-1-amino-2,2-dimethylpropyl]-4-butyl-1H-1,2,4-triazol-5-one is CCCCn1c([C@@H](N)C(C)(C)C)n[nH]c1=O.
What is the InChIKey of 3-[(1S)-1-amino-2,2-dimethylpropyl]-4-butyl-1H-1,2,4-triazol-5-one?
The InChIKey is RGHBYJJQESMXTE-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H22N4O/c1-5-6-7-15-9(13-14-10(15)16)8(12)11(2,3)4/h8H,5-7,12H2,1-4H3,(H,14,16)/t8-/m1/s1.
What are the key properties of 3-[(1S)-1-amino-2,2-dimethylpropyl]-4-butyl-1H-1,2,4-triazol-5-one?
3-[(1S)-1-amino-2,2-dimethylpropyl]-4-butyl-1H-1,2,4-triazol-5-one has a molecular weight of 226.32 g/mol, XLogP of 1.42, 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-2,2-dimethylpropyl]-4-butyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102655058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).