(3S)-3-methyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazine

C13H16N4O — CID 95903601

IUPAC(3S)-3-methyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazine
SMILESC[C@H]1COc2ccccc2N1CCn1cncn1
InChIInChI=1S/C13H16N4O/c1-11-8-18-13-5-3-2-4-12(13)17(11)7-6-16-10-14-9-15-16/h2-5,9-11H,6-8H2,1H3/t11-/m0/s1
InChIKeyMERYFNQGPBBXEC-NSHDSACASA-N
MW244.30 g/mol
LogP1.57
Rot. Bonds3

About (3S)-3-methyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazine

(3S)-3-methyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazine (PubChem CID 95903601) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is (3S)-3-methyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name(3S)-3-methyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazine
PubChem CID95903601
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name(3S)-3-methyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazine
SMILESC[C@H]1COc2ccccc2N1CCn1cncn1
InChIInChI=1S/C13H16N4O/c1-11-8-18-13-5-3-2-4-12(13)17(11)7-6-16-10-14-9-15-16/h2-5,9-11H,6-8H2,1H3/t11-/m0/s1
InChIKeyMERYFNQGPBBXEC-NSHDSACASA-N
XLogP1.57
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of (3S)-3-methyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazine (CID 95903601) is (3S)-3-methyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for (3S)-3-methyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for (3S)-3-methyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazine is C[C@H]1COc2ccccc2N1CCn1cncn1.
What is the InChIKey of (3S)-3-methyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazine?
The InChIKey is MERYFNQGPBBXEC-NSHDSACASA-N. The full InChI is InChI=1S/C13H16N4O/c1-11-8-18-13-5-3-2-4-12(13)17(11)7-6-16-10-14-9-15-16/h2-5,9-11H,6-8H2,1H3/t11-/m0/s1.
What are the key properties of (3S)-3-methyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazine?
(3S)-3-methyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazine has a molecular weight of 244.30 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 95903601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).