(2S,3S)-2-(1-methylimidazol-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]oxolan-3-amine

C17H20N6O — CID 128976623

IUPAC(2S,3S)-2-(1-methylimidazol-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]oxolan-3-amine
SMILESCn1ccnc1[C@H]1OCC[C@@H]1NCc1cnn(-c2ccccc2)n1
InChIInChI=1S/C17H20N6O/c1-22-9-8-18-17(22)16-15(7-10-24-16)19-11-13-12-20-23(21-13)14-5-3-2-4-6-14/h2-6,8-9,12,15-16,19H,7,10-11H2,1H3/t15-,16-/m0/s1
InChIKeyRTTJVRJTCPJKKY-HOTGVXAUSA-N
MW324.39 g/mol
LogP1.62
Rot. Bonds5

About (2S,3S)-2-(1-methylimidazol-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]oxolan-3-amine

(2S,3S)-2-(1-methylimidazol-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]oxolan-3-amine (PubChem CID 128976623) has the molecular formula C17H20N6O and a molecular weight of 324.39 g/mol. Its IUPAC name is (2S,3S)-2-(1-methylimidazol-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]oxolan-3-amine.

Molecular Properties

Compound Name(2S,3S)-2-(1-methylimidazol-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]oxolan-3-amine
PubChem CID128976623
Molecular FormulaC17H20N6O
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC Name(2S,3S)-2-(1-methylimidazol-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]oxolan-3-amine
SMILESCn1ccnc1[C@H]1OCC[C@@H]1NCc1cnn(-c2ccccc2)n1
InChIInChI=1S/C17H20N6O/c1-22-9-8-18-17(22)16-15(7-10-24-16)19-11-13-12-20-23(21-13)14-5-3-2-4-6-14/h2-6,8-9,12,15-16,19H,7,10-11H2,1H3/t15-,16-/m0/s1
InChIKeyRTTJVRJTCPJKKY-HOTGVXAUSA-N
XLogP1.62
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(1-methylimidazol-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]oxolan-3-amine?
The IUPAC name of (2S,3S)-2-(1-methylimidazol-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]oxolan-3-amine (CID 128976623) is (2S,3S)-2-(1-methylimidazol-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]oxolan-3-amine.
What is the SMILES notation for (2S,3S)-2-(1-methylimidazol-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]oxolan-3-amine?
The canonical SMILES for (2S,3S)-2-(1-methylimidazol-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]oxolan-3-amine is Cn1ccnc1[C@H]1OCC[C@@H]1NCc1cnn(-c2ccccc2)n1.
What is the InChIKey of (2S,3S)-2-(1-methylimidazol-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]oxolan-3-amine?
The InChIKey is RTTJVRJTCPJKKY-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H20N6O/c1-22-9-8-18-17(22)16-15(7-10-24-16)19-11-13-12-20-23(21-13)14-5-3-2-4-6-14/h2-6,8-9,12,15-16,19H,7,10-11H2,1H3/t15-,16-/m0/s1.
What are the key properties of (2S,3S)-2-(1-methylimidazol-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]oxolan-3-amine?
(2S,3S)-2-(1-methylimidazol-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]oxolan-3-amine has a molecular weight of 324.39 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(1-methylimidazol-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]oxolan-3-amine is sourced from PubChem (CID 128976623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).