2-[4-(2H-tetrazol-5-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C17H13N7O — CID 18548558

IUPAC2-[4-(2H-tetrazol-5-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1NCCn2c(-c3ccc(-c4nn[nH]n4)cc3)nc3cccc1c32
InChIInChI=1S/C17H13N7O/c25-17-12-2-1-3-13-14(12)24(9-8-18-17)16(19-13)11-6-4-10(5-7-11)15-20-22-23-21-15/h1-7H,8-9H2,(H,18,25)(H,20,21,22,23)
InChIKeyOABPFWTVPGAFRX-UHFFFAOYSA-N
MW331.34 g/mol
LogP1.63
Rot. Bonds2

About 2-[4-(2H-tetrazol-5-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

2-[4-(2H-tetrazol-5-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 18548558) has the molecular formula C17H13N7O and a molecular weight of 331.34 g/mol. Its IUPAC name is 2-[4-(2H-tetrazol-5-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-[4-(2H-tetrazol-5-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID18548558
Molecular FormulaC17H13N7O
Molecular Weight331.34 g/mol
Exact Mass331.12
IUPAC Name2-[4-(2H-tetrazol-5-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1NCCn2c(-c3ccc(-c4nn[nH]n4)cc3)nc3cccc1c32
InChIInChI=1S/C17H13N7O/c25-17-12-2-1-3-13-14(12)24(9-8-18-17)16(19-13)11-6-4-10(5-7-11)15-20-22-23-21-15/h1-7H,8-9H2,(H,18,25)(H,20,21,22,23)
InChIKeyOABPFWTVPGAFRX-UHFFFAOYSA-N
XLogP1.63
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2H-tetrazol-5-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-[4-(2H-tetrazol-5-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 18548558) is 2-[4-(2H-tetrazol-5-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 2-[4-(2H-tetrazol-5-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-[4-(2H-tetrazol-5-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is O=C1NCCn2c(-c3ccc(-c4nn[nH]n4)cc3)nc3cccc1c32.
What is the InChIKey of 2-[4-(2H-tetrazol-5-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is OABPFWTVPGAFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N7O/c25-17-12-2-1-3-13-14(12)24(9-8-18-17)16(19-13)11-6-4-10(5-7-11)15-20-22-23-21-15/h1-7H,8-9H2,(H,18,25)(H,20,21,22,23).
What are the key properties of 2-[4-(2H-tetrazol-5-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
2-[4-(2H-tetrazol-5-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 331.34 g/mol, XLogP of 1.63, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2H-tetrazol-5-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 18548558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).