N-[1-(3,4,5-trimethoxyphenyl)ethylideneamino]-2H-tetrazol-5-amine

C12H16N6O3 — CID 4985798

IUPACN-[1-(3,4,5-trimethoxyphenyl)ethylideneamino]-2H-tetrazol-5-amine
SMILESCOc1cc(C(C)=NNc2nn[nH]n2)cc(OC)c1OC
InChIInChI=1S/C12H16N6O3/c1-7(13-14-12-15-17-18-16-12)8-5-9(19-2)11(21-4)10(6-8)20-3/h5-6H,1-4H3,(H2,14,15,16,17,18)
InChIKeyBTNCTTYTQOXYQF-UHFFFAOYSA-N
MW292.30 g/mol
LogP1.06
Rot. Bonds6

About N-[1-(3,4,5-trimethoxyphenyl)ethylideneamino]-2H-tetrazol-5-amine

N-[1-(3,4,5-trimethoxyphenyl)ethylideneamino]-2H-tetrazol-5-amine (PubChem CID 4985798) has the molecular formula C12H16N6O3 and a molecular weight of 292.30 g/mol. Its IUPAC name is N-[1-(3,4,5-trimethoxyphenyl)ethylideneamino]-2H-tetrazol-5-amine.

Molecular Properties

Compound NameN-[1-(3,4,5-trimethoxyphenyl)ethylideneamino]-2H-tetrazol-5-amine
PubChem CID4985798
Molecular FormulaC12H16N6O3
Molecular Weight292.30 g/mol
Exact Mass292.13
IUPAC NameN-[1-(3,4,5-trimethoxyphenyl)ethylideneamino]-2H-tetrazol-5-amine
SMILESCOc1cc(C(C)=NNc2nn[nH]n2)cc(OC)c1OC
InChIInChI=1S/C12H16N6O3/c1-7(13-14-12-15-17-18-16-12)8-5-9(19-2)11(21-4)10(6-8)20-3/h5-6H,1-4H3,(H2,14,15,16,17,18)
InChIKeyBTNCTTYTQOXYQF-UHFFFAOYSA-N
XLogP1.06
TPSA106.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2H-tetrazol-5-amine
CID 5035855
N-[1-(3,4,5-trimethoxyphenyl)ethylideneamino]pyridin-2-amine
CID 4546533
[(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]urea
CID 6003302
3,4,5-trimethoxy-N-[2-(2H-tetrazol-5-yl)ethyl]benzamide
CID 110720007
N-(3,3-dimethylbutan-2-ylideneamino)-2H-tetrazol-5-amine
CID 1210394
2-(trifluoromethyl)-N-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]aniline
CID 7066795
N-[(3,4-dimethoxyphenyl)methylideneamino]-2H-tetrazol-5-amine
CID 2829078
N-[(E)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2H-tetrazol-5-amine
CID 19617455
2-nitro-N-[(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]aniline
CID 6006376
diaminomethylidene-[(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]azanium
CID 7689582
2-chloro-6-methoxy-4-[(Z)-(2H-tetrazol-5-ylhydrazinylidene)methyl]phenol
CID 136742487
N-[(2,4,5-trimethoxyphenyl)methyl]-2H-tetrazol-5-amine
CID 4726696

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4,5-trimethoxyphenyl)ethylideneamino]-2H-tetrazol-5-amine?
The IUPAC name of N-[1-(3,4,5-trimethoxyphenyl)ethylideneamino]-2H-tetrazol-5-amine (CID 4985798) is N-[1-(3,4,5-trimethoxyphenyl)ethylideneamino]-2H-tetrazol-5-amine.
What is the SMILES notation for N-[1-(3,4,5-trimethoxyphenyl)ethylideneamino]-2H-tetrazol-5-amine?
The canonical SMILES for N-[1-(3,4,5-trimethoxyphenyl)ethylideneamino]-2H-tetrazol-5-amine is COc1cc(C(C)=NNc2nn[nH]n2)cc(OC)c1OC.
What is the InChIKey of N-[1-(3,4,5-trimethoxyphenyl)ethylideneamino]-2H-tetrazol-5-amine?
The InChIKey is BTNCTTYTQOXYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O3/c1-7(13-14-12-15-17-18-16-12)8-5-9(19-2)11(21-4)10(6-8)20-3/h5-6H,1-4H3,(H2,14,15,16,17,18).
What are the key properties of N-[1-(3,4,5-trimethoxyphenyl)ethylideneamino]-2H-tetrazol-5-amine?
N-[1-(3,4,5-trimethoxyphenyl)ethylideneamino]-2H-tetrazol-5-amine has a molecular weight of 292.30 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4,5-trimethoxyphenyl)ethylideneamino]-2H-tetrazol-5-amine is sourced from PubChem (CID 4985798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).