1-[2-[(2-chloro-5-methylphenoxy)methyl]-3-isocyanophenyl]-4-methyltetrazol-5-one

C17H14ClN5O2 — CID 140803904

IUPAC1-[2-[(2-chloro-5-methylphenoxy)methyl]-3-isocyanophenyl]-4-methyltetrazol-5-one
SMILES[C-]#[N+]c1cccc(-n2nnn(C)c2=O)c1COc1cc(C)ccc1Cl
InChIInChI=1S/C17H14ClN5O2/c1-11-7-8-13(18)16(9-11)25-10-12-14(19-2)5-4-6-15(12)23-17(24)22(3)20-21-23/h4-9H,10H2,1,3H3
InChIKeyNCOZLLWKSZFUIJ-UHFFFAOYSA-N
MW355.79 g/mol
LogP3.06
Rot. Bonds4

About 1-[2-[(2-chloro-5-methylphenoxy)methyl]-3-isocyanophenyl]-4-methyltetrazol-5-one

1-[2-[(2-chloro-5-methylphenoxy)methyl]-3-isocyanophenyl]-4-methyltetrazol-5-one (PubChem CID 140803904) has the molecular formula C17H14ClN5O2 and a molecular weight of 355.79 g/mol. Its IUPAC name is 1-[2-[(2-chloro-5-methylphenoxy)methyl]-3-isocyanophenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[(2-chloro-5-methylphenoxy)methyl]-3-isocyanophenyl]-4-methyltetrazol-5-one
PubChem CID140803904
Molecular FormulaC17H14ClN5O2
Molecular Weight355.79 g/mol
Exact Mass355.08
IUPAC Name1-[2-[(2-chloro-5-methylphenoxy)methyl]-3-isocyanophenyl]-4-methyltetrazol-5-one
SMILES[C-]#[N+]c1cccc(-n2nnn(C)c2=O)c1COc1cc(C)ccc1Cl
InChIInChI=1S/C17H14ClN5O2/c1-11-7-8-13(18)16(9-11)25-10-12-14(19-2)5-4-6-15(12)23-17(24)22(3)20-21-23/h4-9H,10H2,1,3H3
InChIKeyNCOZLLWKSZFUIJ-UHFFFAOYSA-N
XLogP3.06
TPSA66.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.79
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(2-chloro-5-methylphenoxy)methyl]-3-propan-2-yloxyphenyl]-4-methyltetrazol-5-one
CID 140803970
1-[2-[(2-chloro-5-methylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 140804095
1-[2-[(2-chloro-4-methylphenoxy)methyl]-3-iodophenyl]-4-methyltetrazol-5-one
CID 118535557
1-[2-[(2,5-dichlorophenoxy)methyl]-3-(difluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 140803465
1-[2-[(2,5-dimethylphenoxy)methyl]-3-fluorophenyl]-4-methyltetrazol-5-one
CID 140721163
1-methyl-4-[2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one
CID 140803992
1-[3-cyclopropyl-2-[(2,5-dichlorophenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140803551
1-[2-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 140803888
1-[2-[(2-chloro-5-fluorophenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 140803777
1-[3-(difluoromethylsulfanyl)-2-[(2,5-dimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140803347
1-[3-(difluoromethyl)-2-[(2,4-dimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 118244091
1-[2-[(2-bromo-4-methylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 118300680

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-chloro-5-methylphenoxy)methyl]-3-isocyanophenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[(2-chloro-5-methylphenoxy)methyl]-3-isocyanophenyl]-4-methyltetrazol-5-one (CID 140803904) is 1-[2-[(2-chloro-5-methylphenoxy)methyl]-3-isocyanophenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[(2-chloro-5-methylphenoxy)methyl]-3-isocyanophenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[(2-chloro-5-methylphenoxy)methyl]-3-isocyanophenyl]-4-methyltetrazol-5-one is [C-]#[N+]c1cccc(-n2nnn(C)c2=O)c1COc1cc(C)ccc1Cl.
What is the InChIKey of 1-[2-[(2-chloro-5-methylphenoxy)methyl]-3-isocyanophenyl]-4-methyltetrazol-5-one?
The InChIKey is NCOZLLWKSZFUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O2/c1-11-7-8-13(18)16(9-11)25-10-12-14(19-2)5-4-6-15(12)23-17(24)22(3)20-21-23/h4-9H,10H2,1,3H3.
What are the key properties of 1-[2-[(2-chloro-5-methylphenoxy)methyl]-3-isocyanophenyl]-4-methyltetrazol-5-one?
1-[2-[(2-chloro-5-methylphenoxy)methyl]-3-isocyanophenyl]-4-methyltetrazol-5-one has a molecular weight of 355.79 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-chloro-5-methylphenoxy)methyl]-3-isocyanophenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 140803904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).