4-[(3-amino-5-methoxyphenyl)methyl]-1H-tetrazol-5-one

C9H11N5O2 — CID 137032542

IUPAC4-[(3-amino-5-methoxyphenyl)methyl]-1H-tetrazol-5-one
SMILESCOc1cc(N)cc(Cn2nn[nH]c2=O)c1
InChIInChI=1S/C9H11N5O2/c1-16-8-3-6(2-7(10)4-8)5-14-9(15)11-12-13-14/h2-4H,5,10H2,1H3,(H,11,13,15)
InChIKeyIORDHNPTYRECKE-UHFFFAOYSA-N
MW221.22 g/mol
LogP-0.39
Rot. Bonds3

About 4-[(3-amino-5-methoxyphenyl)methyl]-1H-tetrazol-5-one

4-[(3-amino-5-methoxyphenyl)methyl]-1H-tetrazol-5-one (PubChem CID 137032542) has the molecular formula C9H11N5O2 and a molecular weight of 221.22 g/mol. Its IUPAC name is 4-[(3-amino-5-methoxyphenyl)methyl]-1H-tetrazol-5-one.

Molecular Properties

Compound Name4-[(3-amino-5-methoxyphenyl)methyl]-1H-tetrazol-5-one
PubChem CID137032542
Molecular FormulaC9H11N5O2
Molecular Weight221.22 g/mol
Exact Mass221.09
IUPAC Name4-[(3-amino-5-methoxyphenyl)methyl]-1H-tetrazol-5-one
SMILESCOc1cc(N)cc(Cn2nn[nH]c2=O)c1
InChIInChI=1S/C9H11N5O2/c1-16-8-3-6(2-7(10)4-8)5-14-9(15)11-12-13-14/h2-4H,5,10H2,1H3,(H,11,13,15)
InChIKeyIORDHNPTYRECKE-UHFFFAOYSA-N
XLogP-0.39
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-5-methoxyphenyl)methyl]-1H-tetrazol-5-one?
The IUPAC name of 4-[(3-amino-5-methoxyphenyl)methyl]-1H-tetrazol-5-one (CID 137032542) is 4-[(3-amino-5-methoxyphenyl)methyl]-1H-tetrazol-5-one.
What is the SMILES notation for 4-[(3-amino-5-methoxyphenyl)methyl]-1H-tetrazol-5-one?
The canonical SMILES for 4-[(3-amino-5-methoxyphenyl)methyl]-1H-tetrazol-5-one is COc1cc(N)cc(Cn2nn[nH]c2=O)c1.
What is the InChIKey of 4-[(3-amino-5-methoxyphenyl)methyl]-1H-tetrazol-5-one?
The InChIKey is IORDHNPTYRECKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2/c1-16-8-3-6(2-7(10)4-8)5-14-9(15)11-12-13-14/h2-4H,5,10H2,1H3,(H,11,13,15).
What are the key properties of 4-[(3-amino-5-methoxyphenyl)methyl]-1H-tetrazol-5-one?
4-[(3-amino-5-methoxyphenyl)methyl]-1H-tetrazol-5-one has a molecular weight of 221.22 g/mol, XLogP of -0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-5-methoxyphenyl)methyl]-1H-tetrazol-5-one is sourced from PubChem (CID 137032542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).