[(2R)-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanol

C16H22N4O2 — CID 97341010

IUPAC[(2R)-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanol
SMILESCC(C)Cn1ncnc1CN1C[C@H](CO)Oc2ccccc21
InChIInChI=1S/C16H22N4O2/c1-12(2)7-20-16(17-11-18-20)9-19-8-13(10-21)22-15-6-4-3-5-14(15)19/h3-6,11-13,21H,7-10H2,1-2H3/t13-/m1/s1
InChIKeyRJJQNIKBXJMOPQ-CYBMUJFWSA-N
MW302.38 g/mol
LogP1.69
Rot. Bonds5

About [(2R)-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanol

[(2R)-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanol (PubChem CID 97341010) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is [(2R)-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanol.

Molecular Properties

Compound Name[(2R)-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanol
PubChem CID97341010
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name[(2R)-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanol
SMILESCC(C)Cn1ncnc1CN1C[C@H](CO)Oc2ccccc21
InChIInChI=1S/C16H22N4O2/c1-12(2)7-20-16(17-11-18-20)9-19-8-13(10-21)22-15-6-4-3-5-14(15)19/h3-6,11-13,21H,7-10H2,1-2H3/t13-/m1/s1
InChIKeyRJJQNIKBXJMOPQ-CYBMUJFWSA-N
XLogP1.69
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanol?
The IUPAC name of [(2R)-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanol (CID 97341010) is [(2R)-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanol.
What is the SMILES notation for [(2R)-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanol?
The canonical SMILES for [(2R)-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanol is CC(C)Cn1ncnc1CN1C[C@H](CO)Oc2ccccc21.
What is the InChIKey of [(2R)-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanol?
The InChIKey is RJJQNIKBXJMOPQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-12(2)7-20-16(17-11-18-20)9-19-8-13(10-21)22-15-6-4-3-5-14(15)19/h3-6,11-13,21H,7-10H2,1-2H3/t13-/m1/s1.
What are the key properties of [(2R)-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanol?
[(2R)-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanol has a molecular weight of 302.38 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanol is sourced from PubChem (CID 97341010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).