(3S,5S)-1-methyl-5-[5-(oxan-4-yl)-2-propan-2-yl-1,2,4-triazol-3-yl]pyrrolidin-3-amine

C15H27N5O — CID 74238346

IUPAC(3S,5S)-1-methyl-5-[5-(oxan-4-yl)-2-propan-2-yl-1,2,4-triazol-3-yl]pyrrolidin-3-amine
SMILESCC(C)n1nc(C2CCOCC2)nc1[C@@H]1C[C@H](N)CN1C
InChIInChI=1S/C15H27N5O/c1-10(2)20-15(13-8-12(16)9-19(13)3)17-14(18-20)11-4-6-21-7-5-11/h10-13H,4-9,16H2,1-3H3/t12-,13-/m0/s1
InChIKeyAZPKYBNOERSPLT-STQMWFEESA-N
MW293.42 g/mol
LogP1.46
Rot. Bonds3

About (3S,5S)-1-methyl-5-[5-(oxan-4-yl)-2-propan-2-yl-1,2,4-triazol-3-yl]pyrrolidin-3-amine

(3S,5S)-1-methyl-5-[5-(oxan-4-yl)-2-propan-2-yl-1,2,4-triazol-3-yl]pyrrolidin-3-amine (PubChem CID 74238346) has the molecular formula C15H27N5O and a molecular weight of 293.42 g/mol. Its IUPAC name is (3S,5S)-1-methyl-5-[5-(oxan-4-yl)-2-propan-2-yl-1,2,4-triazol-3-yl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,5S)-1-methyl-5-[5-(oxan-4-yl)-2-propan-2-yl-1,2,4-triazol-3-yl]pyrrolidin-3-amine
PubChem CID74238346
Molecular FormulaC15H27N5O
Molecular Weight293.42 g/mol
Exact Mass293.22
IUPAC Name(3S,5S)-1-methyl-5-[5-(oxan-4-yl)-2-propan-2-yl-1,2,4-triazol-3-yl]pyrrolidin-3-amine
SMILESCC(C)n1nc(C2CCOCC2)nc1[C@@H]1C[C@H](N)CN1C
InChIInChI=1S/C15H27N5O/c1-10(2)20-15(13-8-12(16)9-19(13)3)17-14(18-20)11-4-6-21-7-5-11/h10-13H,4-9,16H2,1-3H3/t12-,13-/m0/s1
InChIKeyAZPKYBNOERSPLT-STQMWFEESA-N
XLogP1.46
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.42
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-1-methyl-5-[5-(oxan-4-yl)-2-propan-2-yl-1,2,4-triazol-3-yl]pyrrolidin-3-amine?
The IUPAC name of (3S,5S)-1-methyl-5-[5-(oxan-4-yl)-2-propan-2-yl-1,2,4-triazol-3-yl]pyrrolidin-3-amine (CID 74238346) is (3S,5S)-1-methyl-5-[5-(oxan-4-yl)-2-propan-2-yl-1,2,4-triazol-3-yl]pyrrolidin-3-amine.
What is the SMILES notation for (3S,5S)-1-methyl-5-[5-(oxan-4-yl)-2-propan-2-yl-1,2,4-triazol-3-yl]pyrrolidin-3-amine?
The canonical SMILES for (3S,5S)-1-methyl-5-[5-(oxan-4-yl)-2-propan-2-yl-1,2,4-triazol-3-yl]pyrrolidin-3-amine is CC(C)n1nc(C2CCOCC2)nc1[C@@H]1C[C@H](N)CN1C.
What is the InChIKey of (3S,5S)-1-methyl-5-[5-(oxan-4-yl)-2-propan-2-yl-1,2,4-triazol-3-yl]pyrrolidin-3-amine?
The InChIKey is AZPKYBNOERSPLT-STQMWFEESA-N. The full InChI is InChI=1S/C15H27N5O/c1-10(2)20-15(13-8-12(16)9-19(13)3)17-14(18-20)11-4-6-21-7-5-11/h10-13H,4-9,16H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of (3S,5S)-1-methyl-5-[5-(oxan-4-yl)-2-propan-2-yl-1,2,4-triazol-3-yl]pyrrolidin-3-amine?
(3S,5S)-1-methyl-5-[5-(oxan-4-yl)-2-propan-2-yl-1,2,4-triazol-3-yl]pyrrolidin-3-amine has a molecular weight of 293.42 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-1-methyl-5-[5-(oxan-4-yl)-2-propan-2-yl-1,2,4-triazol-3-yl]pyrrolidin-3-amine is sourced from PubChem (CID 74238346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).