1-[2-[[(Z)-1-(3-chloro-2-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one

C19H20ClN5O2 — CID 118451309

IUPAC1-[2-[[(Z)-1-(3-chloro-2-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESC/C(=N/OCc1c(C)cccc1-n1nnn(C)c1=O)c1cccc(Cl)c1C
InChIInChI=1S/C19H20ClN5O2/c1-12-7-5-10-18(25-19(26)24(4)22-23-25)16(12)11-27-21-14(3)15-8-6-9-17(20)13(15)2/h5-10H,11H2,1-4H3/b21-14-
InChIKeyNPAQTYUITZSMMI-STZFKDTASA-N
MW385.86 g/mol
LogP3.18
Rot. Bonds5

About 1-[2-[[(Z)-1-(3-chloro-2-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one

1-[2-[[(Z)-1-(3-chloro-2-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one (PubChem CID 118451309) has the molecular formula C19H20ClN5O2 and a molecular weight of 385.86 g/mol. Its IUPAC name is 1-[2-[[(Z)-1-(3-chloro-2-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[[(Z)-1-(3-chloro-2-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
PubChem CID118451309
Molecular FormulaC19H20ClN5O2
Molecular Weight385.86 g/mol
Exact Mass385.13
IUPAC Name1-[2-[[(Z)-1-(3-chloro-2-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESC/C(=N/OCc1c(C)cccc1-n1nnn(C)c1=O)c1cccc(Cl)c1C
InChIInChI=1S/C19H20ClN5O2/c1-12-7-5-10-18(25-19(26)24(4)22-23-25)16(12)11-27-21-14(3)15-8-6-9-17(20)13(15)2/h5-10H,11H2,1-4H3/b21-14-
InChIKeyNPAQTYUITZSMMI-STZFKDTASA-N
XLogP3.18
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.86
LogP ≤ 53.18
H-Bond Donors ≤ 50
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

1-[2-[[(Z)-1-(3-cyclopropyl-2-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118411978
1-[2-[[(Z)-1-(3,5-dichlorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 172956426
1-methyl-4-[3-methyl-2-[[1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118411937
(4-chlorophenyl)methyl N-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethanimidate
CID 142358810
1-methyl-4-[3-methyl-2-[[1-(4-methylphenyl)propylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118459385
1-methyl-4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118279047
1-[2-[[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-3-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118480788
N-methyl-N-[3-[C-methyl-N-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbonimidoyl]phenyl]acetamide
CID 123457355
1-[2-[[(E)-1-[3,5-bis(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-chlorophenyl]-4-methyltetrazol-5-one
CID 140694618
1-methyl-4-[3-methyl-2-[[1-(3-pentoxyphenyl)ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118412121
1-methyl-4-[3-methyl-2-[[(Z)-1-[(1S,3R,12R)-9-tricyclo[5.4.1.03,12]dodeca-5,7,9-trienyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 172931382
1-[2-[[1-(3,5-dichlorophenyl)ethylideneamino]oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
CID 140694636

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(Z)-1-(3-chloro-2-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[[(Z)-1-(3-chloro-2-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one (CID 118451309) is 1-[2-[[(Z)-1-(3-chloro-2-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[[(Z)-1-(3-chloro-2-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[[(Z)-1-(3-chloro-2-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one is C/C(=N/OCc1c(C)cccc1-n1nnn(C)c1=O)c1cccc(Cl)c1C.
What is the InChIKey of 1-[2-[[(Z)-1-(3-chloro-2-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The InChIKey is NPAQTYUITZSMMI-STZFKDTASA-N. The full InChI is InChI=1S/C19H20ClN5O2/c1-12-7-5-10-18(25-19(26)24(4)22-23-25)16(12)11-27-21-14(3)15-8-6-9-17(20)13(15)2/h5-10H,11H2,1-4H3/b21-14-.
What are the key properties of 1-[2-[[(Z)-1-(3-chloro-2-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
1-[2-[[(Z)-1-(3-chloro-2-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one has a molecular weight of 385.86 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(Z)-1-(3-chloro-2-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118451309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).