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

C12H21N5O — CID 74234861

IUPAC(3S,5S)-1-methyl-5-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-3-amine
SMILESCN1C[C@@H](N)C[C@H]1c1nc(C2CCOCC2)n[nH]1
InChIInChI=1S/C12H21N5O/c1-17-7-9(13)6-10(17)12-14-11(15-16-12)8-2-4-18-5-3-8/h8-10H,2-7,13H2,1H3,(H,14,15,16)/t9-,10-/m0/s1
InChIKeyRGQMBCFXKPTUKQ-UWVGGRQHSA-N
MW251.33 g/mol
LogP0.40
Rot. Bonds2

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

(3S,5S)-1-methyl-5-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-3-amine (PubChem CID 74234861) has the molecular formula C12H21N5O and a molecular weight of 251.33 g/mol. Its IUPAC name is (3S,5S)-1-methyl-5-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,5S)-1-methyl-5-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-3-amine
PubChem CID74234861
Molecular FormulaC12H21N5O
Molecular Weight251.33 g/mol
Exact Mass251.17
IUPAC Name(3S,5S)-1-methyl-5-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-3-amine
SMILESCN1C[C@@H](N)C[C@H]1c1nc(C2CCOCC2)n[nH]1
InChIInChI=1S/C12H21N5O/c1-17-7-9(13)6-10(17)12-14-11(15-16-12)8-2-4-18-5-3-8/h8-10H,2-7,13H2,1H3,(H,14,15,16)/t9-,10-/m0/s1
InChIKeyRGQMBCFXKPTUKQ-UWVGGRQHSA-N
XLogP0.40
TPSA80.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-1-methyl-5-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-3-amine?
The IUPAC name of (3S,5S)-1-methyl-5-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-3-amine (CID 74234861) is (3S,5S)-1-methyl-5-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-3-amine.
What is the SMILES notation for (3S,5S)-1-methyl-5-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-3-amine?
The canonical SMILES for (3S,5S)-1-methyl-5-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-3-amine is CN1C[C@@H](N)C[C@H]1c1nc(C2CCOCC2)n[nH]1.
What is the InChIKey of (3S,5S)-1-methyl-5-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-3-amine?
The InChIKey is RGQMBCFXKPTUKQ-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H21N5O/c1-17-7-9(13)6-10(17)12-14-11(15-16-12)8-2-4-18-5-3-8/h8-10H,2-7,13H2,1H3,(H,14,15,16)/t9-,10-/m0/s1.
What are the key properties of (3S,5S)-1-methyl-5-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-3-amine?
(3S,5S)-1-methyl-5-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-3-amine has a molecular weight of 251.33 g/mol, XLogP of 0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-1-methyl-5-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-3-amine is sourced from PubChem (CID 74234861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).