(1S)-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1-[(2S)-oxolan-2-yl]ethanamine

C13H24N4O — CID 99777490

IUPAC(1S)-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1-[(2S)-oxolan-2-yl]ethanamine
SMILESCC(C)c1nnc(CN[C@@H](C)[C@@H]2CCCO2)n1C
InChIInChI=1S/C13H24N4O/c1-9(2)13-16-15-12(17(13)4)8-14-10(3)11-6-5-7-18-11/h9-11,14H,5-8H2,1-4H3/t10-,11-/m0/s1
InChIKeyZDGUHGQCRZSDEN-QWRGUYRKSA-N
MW252.36 g/mol
LogP1.60
Rot. Bonds5

About (1S)-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1-[(2S)-oxolan-2-yl]ethanamine

(1S)-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1-[(2S)-oxolan-2-yl]ethanamine (PubChem CID 99777490) has the molecular formula C13H24N4O and a molecular weight of 252.36 g/mol. Its IUPAC name is (1S)-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1-[(2S)-oxolan-2-yl]ethanamine.

Molecular Properties

Compound Name(1S)-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1-[(2S)-oxolan-2-yl]ethanamine
PubChem CID99777490
Molecular FormulaC13H24N4O
Molecular Weight252.36 g/mol
Exact Mass252.20
IUPAC Name(1S)-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1-[(2S)-oxolan-2-yl]ethanamine
SMILESCC(C)c1nnc(CN[C@@H](C)[C@@H]2CCCO2)n1C
InChIInChI=1S/C13H24N4O/c1-9(2)13-16-15-12(17(13)4)8-14-10(3)11-6-5-7-18-11/h9-11,14H,5-8H2,1-4H3/t10-,11-/m0/s1
InChIKeyZDGUHGQCRZSDEN-QWRGUYRKSA-N
XLogP1.60
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1-[(2S)-oxolan-2-yl]ethanamine?
The IUPAC name of (1S)-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1-[(2S)-oxolan-2-yl]ethanamine (CID 99777490) is (1S)-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1-[(2S)-oxolan-2-yl]ethanamine.
What is the SMILES notation for (1S)-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1-[(2S)-oxolan-2-yl]ethanamine?
The canonical SMILES for (1S)-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1-[(2S)-oxolan-2-yl]ethanamine is CC(C)c1nnc(CN[C@@H](C)[C@@H]2CCCO2)n1C.
What is the InChIKey of (1S)-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1-[(2S)-oxolan-2-yl]ethanamine?
The InChIKey is ZDGUHGQCRZSDEN-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H24N4O/c1-9(2)13-16-15-12(17(13)4)8-14-10(3)11-6-5-7-18-11/h9-11,14H,5-8H2,1-4H3/t10-,11-/m0/s1.
What are the key properties of (1S)-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1-[(2S)-oxolan-2-yl]ethanamine?
(1S)-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1-[(2S)-oxolan-2-yl]ethanamine has a molecular weight of 252.36 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1-[(2S)-oxolan-2-yl]ethanamine is sourced from PubChem (CID 99777490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).