(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone

C17H15N5O2 — CID 71987124

IUPAC(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone
SMILESCC1COc2ccccc2N1C(=O)c1ccnc(-n2cncn2)c1
InChIInChI=1S/C17H15N5O2/c1-12-9-24-15-5-3-2-4-14(15)22(12)17(23)13-6-7-19-16(8-13)21-11-18-10-20-21/h2-8,10-12H,9H2,1H3
InChIKeyUPOIOUZOAFWSPF-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.09
Rot. Bonds2

About (3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone

(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone (PubChem CID 71987124) has the molecular formula C17H15N5O2 and a molecular weight of 321.34 g/mol. Its IUPAC name is (3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone.

Molecular Properties

Compound Name(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone
PubChem CID71987124
Molecular FormulaC17H15N5O2
Molecular Weight321.34 g/mol
Exact Mass321.12
IUPAC Name(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone
SMILESCC1COc2ccccc2N1C(=O)c1ccnc(-n2cncn2)c1
InChIInChI=1S/C17H15N5O2/c1-12-9-24-15-5-3-2-4-14(15)22(12)17(23)13-6-7-19-16(8-13)21-11-18-10-20-21/h2-8,10-12H,9H2,1H3
InChIKeyUPOIOUZOAFWSPF-UHFFFAOYSA-N
XLogP2.09
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone?
The IUPAC name of (3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone (CID 71987124) is (3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone.
What is the SMILES notation for (3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone?
The canonical SMILES for (3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone is CC1COc2ccccc2N1C(=O)c1ccnc(-n2cncn2)c1.
What is the InChIKey of (3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone?
The InChIKey is UPOIOUZOAFWSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2/c1-12-9-24-15-5-3-2-4-14(15)22(12)17(23)13-6-7-19-16(8-13)21-11-18-10-20-21/h2-8,10-12H,9H2,1H3.
What are the key properties of (3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone?
(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone has a molecular weight of 321.34 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone is sourced from PubChem (CID 71987124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).