2-[1-butyl-5-[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1,2,4-triazol-3-yl]acetamide

C17H23N5O2 — CID 164637739

IUPAC2-[1-butyl-5-[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1,2,4-triazol-3-yl]acetamide
SMILESCCCCn1nc(CC(N)=O)nc1[C@@H]1CN(C)c2ccccc2O1
InChIInChI=1S/C17H23N5O2/c1-3-4-9-22-17(19-16(20-22)10-15(18)23)14-11-21(2)12-7-5-6-8-13(12)24-14/h5-8,14H,3-4,9-11H2,1-2H3,(H2,18,23)/t14-/m0/s1
InChIKeyDASKZOXNRJZBKL-AWEZNQCLSA-N
MW329.40 g/mol
LogP1.68
Rot. Bonds6

About 2-[1-butyl-5-[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1,2,4-triazol-3-yl]acetamide

2-[1-butyl-5-[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1,2,4-triazol-3-yl]acetamide (PubChem CID 164637739) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-[1-butyl-5-[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[1-butyl-5-[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1,2,4-triazol-3-yl]acetamide
PubChem CID164637739
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name2-[1-butyl-5-[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1,2,4-triazol-3-yl]acetamide
SMILESCCCCn1nc(CC(N)=O)nc1[C@@H]1CN(C)c2ccccc2O1
InChIInChI=1S/C17H23N5O2/c1-3-4-9-22-17(19-16(20-22)10-15(18)23)14-11-21(2)12-7-5-6-8-13(12)24-14/h5-8,14H,3-4,9-11H2,1-2H3,(H2,18,23)/t14-/m0/s1
InChIKeyDASKZOXNRJZBKL-AWEZNQCLSA-N
XLogP1.68
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-butyl-5-[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2-[1-butyl-5-[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1,2,4-triazol-3-yl]acetamide (CID 164637739) is 2-[1-butyl-5-[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2-[1-butyl-5-[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-[1-butyl-5-[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1,2,4-triazol-3-yl]acetamide is CCCCn1nc(CC(N)=O)nc1[C@@H]1CN(C)c2ccccc2O1.
What is the InChIKey of 2-[1-butyl-5-[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1,2,4-triazol-3-yl]acetamide?
The InChIKey is DASKZOXNRJZBKL-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-3-4-9-22-17(19-16(20-22)10-15(18)23)14-11-21(2)12-7-5-6-8-13(12)24-14/h5-8,14H,3-4,9-11H2,1-2H3,(H2,18,23)/t14-/m0/s1.
What are the key properties of 2-[1-butyl-5-[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1,2,4-triazol-3-yl]acetamide?
2-[1-butyl-5-[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1,2,4-triazol-3-yl]acetamide has a molecular weight of 329.40 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-butyl-5-[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 164637739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).