1-N-[(3-prop-2-enoxyphenyl)methyl]tetrazole-1,5-diamine

C11H14N6O — CID 2214891

IUPAC1-N-[(3-prop-2-enoxyphenyl)methyl]tetrazole-1,5-diamine
SMILESC=CCOc1cccc(CNn2nnnc2N)c1
InChIInChI=1S/C11H14N6O/c1-2-6-18-10-5-3-4-9(7-10)8-13-17-11(12)14-15-16-17/h2-5,7,13H,1,6,8H2,(H2,12,14,16)
InChIKeyIJLRBLFSEGYCIX-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.56
Rot. Bonds6

About 1-N-[(3-prop-2-enoxyphenyl)methyl]tetrazole-1,5-diamine

1-N-[(3-prop-2-enoxyphenyl)methyl]tetrazole-1,5-diamine (PubChem CID 2214891) has the molecular formula C11H14N6O and a molecular weight of 246.27 g/mol. Its IUPAC name is 1-N-[(3-prop-2-enoxyphenyl)methyl]tetrazole-1,5-diamine.

Molecular Properties

Compound Name1-N-[(3-prop-2-enoxyphenyl)methyl]tetrazole-1,5-diamine
PubChem CID2214891
Molecular FormulaC11H14N6O
Molecular Weight246.27 g/mol
Exact Mass246.12
IUPAC Name1-N-[(3-prop-2-enoxyphenyl)methyl]tetrazole-1,5-diamine
SMILESC=CCOc1cccc(CNn2nnnc2N)c1
InChIInChI=1S/C11H14N6O/c1-2-6-18-10-5-3-4-9(7-10)8-13-17-11(12)14-15-16-17/h2-5,7,13H,1,6,8H2,(H2,12,14,16)
InChIKeyIJLRBLFSEGYCIX-UHFFFAOYSA-N
XLogP0.56
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(3-methoxyphenyl)-1H-1,2,3,4-tetrazole
CID 3498447
N~1~-[3-(benzyloxy)benzyl]-1H-tetrazole-1,5-diamine
CID 833835
1-N-[(2-ethoxyphenyl)methyl]tetrazole-1,5-diamine
CID 833834
1-N-[(4-prop-2-enoxyphenyl)methyl]tetrazole-1,5-diamine
CID 2214872
N*1*-(2-Allyloxy-3-methoxy-benzyl)-tetrazole-1,5-diamine
CID 3155255
N~1~-[2-(allyloxy)benzyl]-1H-tetrazole-1,5-diamine
CID 2214282
(4-Allyloxy-benzyl)-(2H-tetrazol-5-yl)-amine
CID 655020
N~1~-(4-ethoxybenzyl)-1H-tetraazole-1,5-diamine
CID 833772
4-(3-Allyloxy-benzylamino)-4H-[1,2,4]triazole-3-thiol
CID 2214619
5-(3-Phenoxyphenyl)-1H-tetrazole
CID 7010320
5-(3-Benzyloxyphenyl)-1H-tetrazole
CID 7010322
5-(3-ethoxyphenyl)-2H-tetrazole
CID 21711594

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3-prop-2-enoxyphenyl)methyl]tetrazole-1,5-diamine?
The IUPAC name of 1-N-[(3-prop-2-enoxyphenyl)methyl]tetrazole-1,5-diamine (CID 2214891) is 1-N-[(3-prop-2-enoxyphenyl)methyl]tetrazole-1,5-diamine.
What is the SMILES notation for 1-N-[(3-prop-2-enoxyphenyl)methyl]tetrazole-1,5-diamine?
The canonical SMILES for 1-N-[(3-prop-2-enoxyphenyl)methyl]tetrazole-1,5-diamine is C=CCOc1cccc(CNn2nnnc2N)c1.
What is the InChIKey of 1-N-[(3-prop-2-enoxyphenyl)methyl]tetrazole-1,5-diamine?
The InChIKey is IJLRBLFSEGYCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O/c1-2-6-18-10-5-3-4-9(7-10)8-13-17-11(12)14-15-16-17/h2-5,7,13H,1,6,8H2,(H2,12,14,16).
What are the key properties of 1-N-[(3-prop-2-enoxyphenyl)methyl]tetrazole-1,5-diamine?
1-N-[(3-prop-2-enoxyphenyl)methyl]tetrazole-1,5-diamine has a molecular weight of 246.27 g/mol, XLogP of 0.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3-prop-2-enoxyphenyl)methyl]tetrazole-1,5-diamine is sourced from PubChem (CID 2214891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).