1-[2-[[1-(3,5-dichlorophenyl)ethylideneamino]oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one

C18H17Cl2N5O3 — CID 140694636

IUPAC1-[2-[[1-(3,5-dichlorophenyl)ethylideneamino]oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
SMILESCOc1cccc(-n2nnn(C)c2=O)c1CON=C(C)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H17Cl2N5O3/c1-11(12-7-13(19)9-14(20)8-12)21-28-10-15-16(5-4-6-17(15)27-3)25-18(26)24(2)22-23-25/h4-9H,10H2,1-3H3
InChIKeyYZYIDEUDOFOYTL-UHFFFAOYSA-N
MW422.27 g/mol
LogP3.22
Rot. Bonds6

About 1-[2-[[1-(3,5-dichlorophenyl)ethylideneamino]oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one

1-[2-[[1-(3,5-dichlorophenyl)ethylideneamino]oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one (PubChem CID 140694636) has the molecular formula C18H17Cl2N5O3 and a molecular weight of 422.27 g/mol. Its IUPAC name is 1-[2-[[1-(3,5-dichlorophenyl)ethylideneamino]oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[[1-(3,5-dichlorophenyl)ethylideneamino]oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
PubChem CID140694636
Molecular FormulaC18H17Cl2N5O3
Molecular Weight422.27 g/mol
Exact Mass421.07
IUPAC Name1-[2-[[1-(3,5-dichlorophenyl)ethylideneamino]oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
SMILESCOc1cccc(-n2nnn(C)c2=O)c1CON=C(C)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H17Cl2N5O3/c1-11(12-7-13(19)9-14(20)8-12)21-28-10-15-16(5-4-6-17(15)27-3)25-18(26)24(2)22-23-25/h4-9H,10H2,1-3H3
InChIKeyYZYIDEUDOFOYTL-UHFFFAOYSA-N
XLogP3.22
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.27
LogP ≤ 53.22
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-(3,5-dichlorophenyl)ethylideneamino]oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[[1-(3,5-dichlorophenyl)ethylideneamino]oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one (CID 140694636) is 1-[2-[[1-(3,5-dichlorophenyl)ethylideneamino]oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[[1-(3,5-dichlorophenyl)ethylideneamino]oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[[1-(3,5-dichlorophenyl)ethylideneamino]oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one is COc1cccc(-n2nnn(C)c2=O)c1CON=C(C)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-[2-[[1-(3,5-dichlorophenyl)ethylideneamino]oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one?
The InChIKey is YZYIDEUDOFOYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N5O3/c1-11(12-7-13(19)9-14(20)8-12)21-28-10-15-16(5-4-6-17(15)27-3)25-18(26)24(2)22-23-25/h4-9H,10H2,1-3H3.
What are the key properties of 1-[2-[[1-(3,5-dichlorophenyl)ethylideneamino]oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one?
1-[2-[[1-(3,5-dichlorophenyl)ethylideneamino]oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one has a molecular weight of 422.27 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[1-(3,5-dichlorophenyl)ethylideneamino]oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 140694636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).