(S)-(3-methoxyphenyl)-[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]methanamine

C14H18N4O2 — CID 97287388

IUPAC(S)-(3-methoxyphenyl)-[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]methanamine
SMILESCOc1cccc([C@H](N)c2n[nH]c([C@H]3CCCO3)n2)c1
InChIInChI=1S/C14H18N4O2/c1-19-10-5-2-4-9(8-10)12(15)14-16-13(17-18-14)11-6-3-7-20-11/h2,4-5,8,11-12H,3,6-7,15H2,1H3,(H,16,17,18)/t11-,12+/m1/s1
InChIKeyNOBHMLUMYPDDEK-NEPJUHHUSA-N
MW274.32 g/mol
LogP1.71
Rot. Bonds4

About (S)-(3-methoxyphenyl)-[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]methanamine

(S)-(3-methoxyphenyl)-[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]methanamine (PubChem CID 97287388) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is (S)-(3-methoxyphenyl)-[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name(S)-(3-methoxyphenyl)-[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]methanamine
PubChem CID97287388
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name(S)-(3-methoxyphenyl)-[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]methanamine
SMILESCOc1cccc([C@H](N)c2n[nH]c([C@H]3CCCO3)n2)c1
InChIInChI=1S/C14H18N4O2/c1-19-10-5-2-4-9(8-10)12(15)14-16-13(17-18-14)11-6-3-7-20-11/h2,4-5,8,11-12H,3,6-7,15H2,1H3,(H,16,17,18)/t11-,12+/m1/s1
InChIKeyNOBHMLUMYPDDEK-NEPJUHHUSA-N
XLogP1.71
TPSA86.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (S)-(3-methoxyphenyl)-[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of (S)-(3-methoxyphenyl)-[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]methanamine (CID 97287388) is (S)-(3-methoxyphenyl)-[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for (S)-(3-methoxyphenyl)-[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for (S)-(3-methoxyphenyl)-[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]methanamine is COc1cccc([C@H](N)c2n[nH]c([C@H]3CCCO3)n2)c1.
What is the InChIKey of (S)-(3-methoxyphenyl)-[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]methanamine?
The InChIKey is NOBHMLUMYPDDEK-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-19-10-5-2-4-9(8-10)12(15)14-16-13(17-18-14)11-6-3-7-20-11/h2,4-5,8,11-12H,3,6-7,15H2,1H3,(H,16,17,18)/t11-,12+/m1/s1.
What are the key properties of (S)-(3-methoxyphenyl)-[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]methanamine?
(S)-(3-methoxyphenyl)-[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]methanamine has a molecular weight of 274.32 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(3-methoxyphenyl)-[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 97287388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).