1-[(6-methoxy-3-pyridinyl)methyl]-4-phenyltetrazol-5-one

C14H13N5O2 — CID 122144248

IUPAC1-[(6-methoxy-3-pyridinyl)methyl]-4-phenyltetrazol-5-one
SMILESCOc1ccc(Cn2nnn(-c3ccccc3)c2=O)cn1
InChIInChI=1S/C14H13N5O2/c1-21-13-8-7-11(9-15-13)10-18-14(20)19(17-16-18)12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyVPAGWTAWPAIGIS-UHFFFAOYSA-N
MW283.29 g/mol
LogP0.88
Rot. Bonds4

About 1-[(6-methoxy-3-pyridinyl)methyl]-4-phenyltetrazol-5-one

1-[(6-methoxy-3-pyridinyl)methyl]-4-phenyltetrazol-5-one (PubChem CID 122144248) has the molecular formula C14H13N5O2 and a molecular weight of 283.29 g/mol. Its IUPAC name is 1-[(6-methoxy-3-pyridinyl)methyl]-4-phenyltetrazol-5-one.

Molecular Properties

Compound Name1-[(6-methoxy-3-pyridinyl)methyl]-4-phenyltetrazol-5-one
PubChem CID122144248
Molecular FormulaC14H13N5O2
Molecular Weight283.29 g/mol
Exact Mass283.11
IUPAC Name1-[(6-methoxy-3-pyridinyl)methyl]-4-phenyltetrazol-5-one
SMILESCOc1ccc(Cn2nnn(-c3ccccc3)c2=O)cn1
InChIInChI=1S/C14H13N5O2/c1-21-13-8-7-11(9-15-13)10-18-14(20)19(17-16-18)12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyVPAGWTAWPAIGIS-UHFFFAOYSA-N
XLogP0.88
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-methoxy-3-pyridinyl)methyl]-4-phenyltetrazol-5-one?
The IUPAC name of 1-[(6-methoxy-3-pyridinyl)methyl]-4-phenyltetrazol-5-one (CID 122144248) is 1-[(6-methoxy-3-pyridinyl)methyl]-4-phenyltetrazol-5-one.
What is the SMILES notation for 1-[(6-methoxy-3-pyridinyl)methyl]-4-phenyltetrazol-5-one?
The canonical SMILES for 1-[(6-methoxy-3-pyridinyl)methyl]-4-phenyltetrazol-5-one is COc1ccc(Cn2nnn(-c3ccccc3)c2=O)cn1.
What is the InChIKey of 1-[(6-methoxy-3-pyridinyl)methyl]-4-phenyltetrazol-5-one?
The InChIKey is VPAGWTAWPAIGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2/c1-21-13-8-7-11(9-15-13)10-18-14(20)19(17-16-18)12-5-3-2-4-6-12/h2-9H,10H2,1H3.
What are the key properties of 1-[(6-methoxy-3-pyridinyl)methyl]-4-phenyltetrazol-5-one?
1-[(6-methoxy-3-pyridinyl)methyl]-4-phenyltetrazol-5-one has a molecular weight of 283.29 g/mol, XLogP of 0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methoxy-3-pyridinyl)methyl]-4-phenyltetrazol-5-one is sourced from PubChem (CID 122144248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).