N-[(1S)-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]oxan-4-amine

C12H22N4O — CID 125440078

IUPACN-[(1S)-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]oxan-4-amine
SMILESCC(C)[C@H](NC1CCOCC1)c1ncnn1C
InChIInChI=1S/C12H22N4O/c1-9(2)11(12-13-8-14-16(12)3)15-10-4-6-17-7-5-10/h8-11,15H,4-7H2,1-3H3/t11-/m0/s1
InChIKeyUEPUTNRXOHPHNF-NSHDSACASA-N
MW238.33 g/mol
LogP1.28
Rot. Bonds4

About N-[(1S)-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]oxan-4-amine

N-[(1S)-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]oxan-4-amine (PubChem CID 125440078) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is N-[(1S)-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]oxan-4-amine.

Molecular Properties

Compound NameN-[(1S)-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]oxan-4-amine
PubChem CID125440078
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC NameN-[(1S)-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]oxan-4-amine
SMILESCC(C)[C@H](NC1CCOCC1)c1ncnn1C
InChIInChI=1S/C12H22N4O/c1-9(2)11(12-13-8-14-16(12)3)15-10-4-6-17-7-5-10/h8-11,15H,4-7H2,1-3H3/t11-/m0/s1
InChIKeyUEPUTNRXOHPHNF-NSHDSACASA-N
XLogP1.28
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]oxan-4-amine?
The IUPAC name of N-[(1S)-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]oxan-4-amine (CID 125440078) is N-[(1S)-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]oxan-4-amine.
What is the SMILES notation for N-[(1S)-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]oxan-4-amine?
The canonical SMILES for N-[(1S)-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]oxan-4-amine is CC(C)[C@H](NC1CCOCC1)c1ncnn1C.
What is the InChIKey of N-[(1S)-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]oxan-4-amine?
The InChIKey is UEPUTNRXOHPHNF-NSHDSACASA-N. The full InChI is InChI=1S/C12H22N4O/c1-9(2)11(12-13-8-14-16(12)3)15-10-4-6-17-7-5-10/h8-11,15H,4-7H2,1-3H3/t11-/m0/s1.
What are the key properties of N-[(1S)-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]oxan-4-amine?
N-[(1S)-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]oxan-4-amine has a molecular weight of 238.33 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]oxan-4-amine is sourced from PubChem (CID 125440078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).