N-[3-(chloromethyl)-4-ethoxyphenyl]tetrazolo[1,5-a]pyrazin-5-amine

C13H13ClN6O — CID 65028798

IUPACN-[3-(chloromethyl)-4-ethoxyphenyl]tetrazolo[1,5-a]pyrazin-5-amine
SMILESCCOc1ccc(Nc2cncc3nnnn23)cc1CCl
InChIInChI=1S/C13H13ClN6O/c1-2-21-11-4-3-10(5-9(11)6-14)16-12-7-15-8-13-17-18-19-20(12)13/h3-5,7-8,16H,2,6H2,1H3
InChIKeyHNPIFHQGTPKVHG-UHFFFAOYSA-N
MW304.74 g/mol
LogP2.40
Rot. Bonds5

About N-[3-(chloromethyl)-4-ethoxyphenyl]tetrazolo[1,5-a]pyrazin-5-amine

N-[3-(chloromethyl)-4-ethoxyphenyl]tetrazolo[1,5-a]pyrazin-5-amine (PubChem CID 65028798) has the molecular formula C13H13ClN6O and a molecular weight of 304.74 g/mol. Its IUPAC name is N-[3-(chloromethyl)-4-ethoxyphenyl]tetrazolo[1,5-a]pyrazin-5-amine.

Molecular Properties

Compound NameN-[3-(chloromethyl)-4-ethoxyphenyl]tetrazolo[1,5-a]pyrazin-5-amine
PubChem CID65028798
Molecular FormulaC13H13ClN6O
Molecular Weight304.74 g/mol
Exact Mass304.08
IUPAC NameN-[3-(chloromethyl)-4-ethoxyphenyl]tetrazolo[1,5-a]pyrazin-5-amine
SMILESCCOc1ccc(Nc2cncc3nnnn23)cc1CCl
InChIInChI=1S/C13H13ClN6O/c1-2-21-11-4-3-10(5-9(11)6-14)16-12-7-15-8-13-17-18-19-20(12)13/h3-5,7-8,16H,2,6H2,1H3
InChIKeyHNPIFHQGTPKVHG-UHFFFAOYSA-N
XLogP2.40
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.74
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(chloromethyl)-4-ethoxyphenyl]tetrazolo[1,5-a]pyrazin-5-amine?
The IUPAC name of N-[3-(chloromethyl)-4-ethoxyphenyl]tetrazolo[1,5-a]pyrazin-5-amine (CID 65028798) is N-[3-(chloromethyl)-4-ethoxyphenyl]tetrazolo[1,5-a]pyrazin-5-amine.
What is the SMILES notation for N-[3-(chloromethyl)-4-ethoxyphenyl]tetrazolo[1,5-a]pyrazin-5-amine?
The canonical SMILES for N-[3-(chloromethyl)-4-ethoxyphenyl]tetrazolo[1,5-a]pyrazin-5-amine is CCOc1ccc(Nc2cncc3nnnn23)cc1CCl.
What is the InChIKey of N-[3-(chloromethyl)-4-ethoxyphenyl]tetrazolo[1,5-a]pyrazin-5-amine?
The InChIKey is HNPIFHQGTPKVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN6O/c1-2-21-11-4-3-10(5-9(11)6-14)16-12-7-15-8-13-17-18-19-20(12)13/h3-5,7-8,16H,2,6H2,1H3.
What are the key properties of N-[3-(chloromethyl)-4-ethoxyphenyl]tetrazolo[1,5-a]pyrazin-5-amine?
N-[3-(chloromethyl)-4-ethoxyphenyl]tetrazolo[1,5-a]pyrazin-5-amine has a molecular weight of 304.74 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(chloromethyl)-4-ethoxyphenyl]tetrazolo[1,5-a]pyrazin-5-amine is sourced from PubChem (CID 65028798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).