1,3-benzoxazole;ethane;1H-indazole;(Z)-prop-1-en-1-amine;1,3,5-triazine

C22H27N7O — CID 145320478

IUPAC1,3-benzoxazole;ethane;1H-indazole;(Z)-prop-1-en-1-amine;1,3,5-triazine
SMILESC/C=C\N.CC.c1ccc2[nH]ncc2c1.c1ccc2ocnc2c1.c1ncncn1
InChIInChI=1S/C7H6N2.C7H5NO.C3H3N3.C3H7N.C2H6/c1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-4-2-6-3-5-1;1-2-3-4;1-2/h1-5H,(H,8,9);1-5H;1-3H;2-3H,4H2,1H3;1-2H3/b;;;3-2-;
InChIKeyIUUPQOXSFROONN-CCENAQBLSA-N
MW405.51 g/mol
LogP4.77
Rot. Bonds

About 1,3-benzoxazole;ethane;1H-indazole;(Z)-prop-1-en-1-amine;1,3,5-triazine

1,3-benzoxazole;ethane;1H-indazole;(Z)-prop-1-en-1-amine;1,3,5-triazine (PubChem CID 145320478) has the molecular formula C22H27N7O and a molecular weight of 405.51 g/mol. Its IUPAC name is 1,3-benzoxazole;ethane;1H-indazole;(Z)-prop-1-en-1-amine;1,3,5-triazine.

Molecular Properties

Compound Name1,3-benzoxazole;ethane;1H-indazole;(Z)-prop-1-en-1-amine;1,3,5-triazine
PubChem CID145320478
Molecular FormulaC22H27N7O
Molecular Weight405.51 g/mol
Exact Mass405.23
IUPAC Name1,3-benzoxazole;ethane;1H-indazole;(Z)-prop-1-en-1-amine;1,3,5-triazine
SMILESC/C=C\N.CC.c1ccc2[nH]ncc2c1.c1ccc2ocnc2c1.c1ncncn1
InChIInChI=1S/C7H6N2.C7H5NO.C3H3N3.C3H7N.C2H6/c1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-4-2-6-3-5-1;1-2-3-4;1-2/h1-5H,(H,8,9);1-5H;1-3H;2-3H,4H2,1H3;1-2H3/b;;;3-2-;
InChIKeyIUUPQOXSFROONN-CCENAQBLSA-N
XLogP4.77
TPSA119.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazole;ethane;1H-indazole;(Z)-prop-1-en-1-amine;1,3,5-triazine?
The IUPAC name of 1,3-benzoxazole;ethane;1H-indazole;(Z)-prop-1-en-1-amine;1,3,5-triazine (CID 145320478) is 1,3-benzoxazole;ethane;1H-indazole;(Z)-prop-1-en-1-amine;1,3,5-triazine.
What is the SMILES notation for 1,3-benzoxazole;ethane;1H-indazole;(Z)-prop-1-en-1-amine;1,3,5-triazine?
The canonical SMILES for 1,3-benzoxazole;ethane;1H-indazole;(Z)-prop-1-en-1-amine;1,3,5-triazine is C/C=C\N.CC.c1ccc2[nH]ncc2c1.c1ccc2ocnc2c1.c1ncncn1.
What is the InChIKey of 1,3-benzoxazole;ethane;1H-indazole;(Z)-prop-1-en-1-amine;1,3,5-triazine?
The InChIKey is IUUPQOXSFROONN-CCENAQBLSA-N. The full InChI is InChI=1S/C7H6N2.C7H5NO.C3H3N3.C3H7N.C2H6/c1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-4-2-6-3-5-1;1-2-3-4;1-2/h1-5H,(H,8,9);1-5H;1-3H;2-3H,4H2,1H3;1-2H3/b;;;3-2-;.
What are the key properties of 1,3-benzoxazole;ethane;1H-indazole;(Z)-prop-1-en-1-amine;1,3,5-triazine?
1,3-benzoxazole;ethane;1H-indazole;(Z)-prop-1-en-1-amine;1,3,5-triazine has a molecular weight of 405.51 g/mol, XLogP of 4.77, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazole;ethane;1H-indazole;(Z)-prop-1-en-1-amine;1,3,5-triazine is sourced from PubChem (CID 145320478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).