N-[(3-chloro-4-methoxy-5-propan-2-yloxyphenyl)methylideneamino]-2H-tetrazol-5-amine

C12H15ClN6O2 — CID 4670624

IUPACN-[(3-chloro-4-methoxy-5-propan-2-yloxyphenyl)methylideneamino]-2H-tetrazol-5-amine
SMILESCOc1c(Cl)cc(C=NNc2nn[nH]n2)cc1OC(C)C
InChIInChI=1S/C12H15ClN6O2/c1-7(2)21-10-5-8(4-9(13)11(10)20-3)6-14-15-12-16-18-19-17-12/h4-7H,1-3H3,(H2,15,16,17,18,19)
InChIKeyWFXPHTOJUUXZDY-UHFFFAOYSA-N
MW310.75 g/mol
LogP2.09
Rot. Bonds6

About N-[(3-chloro-4-methoxy-5-propan-2-yloxyphenyl)methylideneamino]-2H-tetrazol-5-amine

N-[(3-chloro-4-methoxy-5-propan-2-yloxyphenyl)methylideneamino]-2H-tetrazol-5-amine (PubChem CID 4670624) has the molecular formula C12H15ClN6O2 and a molecular weight of 310.75 g/mol. Its IUPAC name is N-[(3-chloro-4-methoxy-5-propan-2-yloxyphenyl)methylideneamino]-2H-tetrazol-5-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-methoxy-5-propan-2-yloxyphenyl)methylideneamino]-2H-tetrazol-5-amine
PubChem CID4670624
Molecular FormulaC12H15ClN6O2
Molecular Weight310.75 g/mol
Exact Mass310.09
IUPAC NameN-[(3-chloro-4-methoxy-5-propan-2-yloxyphenyl)methylideneamino]-2H-tetrazol-5-amine
SMILESCOc1c(Cl)cc(C=NNc2nn[nH]n2)cc1OC(C)C
InChIInChI=1S/C12H15ClN6O2/c1-7(2)21-10-5-8(4-9(13)11(10)20-3)6-14-15-12-16-18-19-17-12/h4-7H,1-3H3,(H2,15,16,17,18,19)
InChIKeyWFXPHTOJUUXZDY-UHFFFAOYSA-N
XLogP2.09
TPSA97.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.75
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-chloro-6-methoxy-4-[(Z)-(2H-tetrazol-5-ylhydrazinylidene)methyl]phenol
CID 136742487
N-[(3,4-dimethoxyphenyl)methylideneamino]-2H-tetrazol-5-amine
CID 2829078
2,6-dichloro-4-[(2H-tetrazol-5-ylhydrazinylidene)methyl]phenol
CID 4050814
N-[(Z)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-4,6-dimethylpyrimidin-2-amine
CID 9013542
N-[(E)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2H-tetrazol-5-amine
CID 19617455
N-[(Z)-(4-chlorophenyl)methylideneamino]-2H-tetrazol-5-amine
CID 7188525
N-[(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-2H-tetrazol-5-amine
CID 5163998
[2-methoxy-4-[(Z)-(2H-tetrazol-5-ylhydrazinylidene)methyl]phenyl] 2-chloro-4,5-difluorobenzoate
CID 6065646
3-chloro-N-[(E)-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-methoxyaniline
CID 110505319
2,6-dibromo-4-[(Z)-(2H-tetrazol-5-ylhydrazinylidene)methyl]phenol
CID 136886804
4-[(2Z)-2-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 9013031
6-tert-butyl-5-[(2E)-2-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110514590

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methoxy-5-propan-2-yloxyphenyl)methylideneamino]-2H-tetrazol-5-amine?
The IUPAC name of N-[(3-chloro-4-methoxy-5-propan-2-yloxyphenyl)methylideneamino]-2H-tetrazol-5-amine (CID 4670624) is N-[(3-chloro-4-methoxy-5-propan-2-yloxyphenyl)methylideneamino]-2H-tetrazol-5-amine.
What is the SMILES notation for N-[(3-chloro-4-methoxy-5-propan-2-yloxyphenyl)methylideneamino]-2H-tetrazol-5-amine?
The canonical SMILES for N-[(3-chloro-4-methoxy-5-propan-2-yloxyphenyl)methylideneamino]-2H-tetrazol-5-amine is COc1c(Cl)cc(C=NNc2nn[nH]n2)cc1OC(C)C.
What is the InChIKey of N-[(3-chloro-4-methoxy-5-propan-2-yloxyphenyl)methylideneamino]-2H-tetrazol-5-amine?
The InChIKey is WFXPHTOJUUXZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN6O2/c1-7(2)21-10-5-8(4-9(13)11(10)20-3)6-14-15-12-16-18-19-17-12/h4-7H,1-3H3,(H2,15,16,17,18,19).
What are the key properties of N-[(3-chloro-4-methoxy-5-propan-2-yloxyphenyl)methylideneamino]-2H-tetrazol-5-amine?
N-[(3-chloro-4-methoxy-5-propan-2-yloxyphenyl)methylideneamino]-2H-tetrazol-5-amine has a molecular weight of 310.75 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methoxy-5-propan-2-yloxyphenyl)methylideneamino]-2H-tetrazol-5-amine is sourced from PubChem (CID 4670624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).