(1-phenyltetrazol-5-yl)methyl 2-(4-chloro-3-methylphenoxy)acetate

C17H15ClN4O3 — CID 9264581

IUPAC(1-phenyltetrazol-5-yl)methyl 2-(4-chloro-3-methylphenoxy)acetate
SMILESCc1cc(OCC(=O)OCc2nnnn2-c2ccccc2)ccc1Cl
InChIInChI=1S/C17H15ClN4O3/c1-12-9-14(7-8-15(12)18)24-11-17(23)25-10-16-19-20-21-22(16)13-5-3-2-4-6-13/h2-9H,10-11H2,1H3
InChIKeyBQEBCYIZBMPDBR-UHFFFAOYSA-N
MW358.79 g/mol
LogP2.75
Rot. Bonds6

About (1-phenyltetrazol-5-yl)methyl 2-(4-chloro-3-methylphenoxy)acetate

(1-phenyltetrazol-5-yl)methyl 2-(4-chloro-3-methylphenoxy)acetate (PubChem CID 9264581) has the molecular formula C17H15ClN4O3 and a molecular weight of 358.79 g/mol. Its IUPAC name is (1-phenyltetrazol-5-yl)methyl 2-(4-chloro-3-methylphenoxy)acetate.

Molecular Properties

Compound Name(1-phenyltetrazol-5-yl)methyl 2-(4-chloro-3-methylphenoxy)acetate
PubChem CID9264581
Molecular FormulaC17H15ClN4O3
Molecular Weight358.79 g/mol
Exact Mass358.08
IUPAC Name(1-phenyltetrazol-5-yl)methyl 2-(4-chloro-3-methylphenoxy)acetate
SMILESCc1cc(OCC(=O)OCc2nnnn2-c2ccccc2)ccc1Cl
InChIInChI=1S/C17H15ClN4O3/c1-12-9-14(7-8-15(12)18)24-11-17(23)25-10-16-19-20-21-22(16)13-5-3-2-4-6-13/h2-9H,10-11H2,1H3
InChIKeyBQEBCYIZBMPDBR-UHFFFAOYSA-N
XLogP2.75
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.79
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2-anilino-2-oxoethyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 1409589
(1-phenyltetrazol-5-yl)methyl 3-(4-fluorophenyl)butanoate
CID 60541543
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 3167231
(4-chloro-3-methylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 700512
5-[(3,5-dichlorophenoxy)methyl]-1-phenyltetrazole
CID 24617612
2-(4-chloro-3-methylphenoxy)-1-phenylethanone
CID 54035942
(1-propyltetrazol-5-yl)methyl 2-phenoxyacetate
CID 55397419
[2-(N-ethylanilino)-2-oxoethyl] 2-(4-chloro-3-methylphenoxy)acetate
CID 9404407
[2-(dimethylamino)-2-oxoethyl] 2-(4-chloro-3-methylphenoxy)acetate
CID 9404344
2-(4-chloro-3-methylphenoxy)-N'-[2-(4-chloro-3-methylphenoxy)acetyl]acetohydrazide
CID 3554706
(1-phenyltetrazol-5-yl)methyl (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 8934004
[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate
CID 7846065

Frequently Asked Questions

What is the IUPAC name of (1-phenyltetrazol-5-yl)methyl 2-(4-chloro-3-methylphenoxy)acetate?
The IUPAC name of (1-phenyltetrazol-5-yl)methyl 2-(4-chloro-3-methylphenoxy)acetate (CID 9264581) is (1-phenyltetrazol-5-yl)methyl 2-(4-chloro-3-methylphenoxy)acetate.
What is the SMILES notation for (1-phenyltetrazol-5-yl)methyl 2-(4-chloro-3-methylphenoxy)acetate?
The canonical SMILES for (1-phenyltetrazol-5-yl)methyl 2-(4-chloro-3-methylphenoxy)acetate is Cc1cc(OCC(=O)OCc2nnnn2-c2ccccc2)ccc1Cl.
What is the InChIKey of (1-phenyltetrazol-5-yl)methyl 2-(4-chloro-3-methylphenoxy)acetate?
The InChIKey is BQEBCYIZBMPDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O3/c1-12-9-14(7-8-15(12)18)24-11-17(23)25-10-16-19-20-21-22(16)13-5-3-2-4-6-13/h2-9H,10-11H2,1H3.
What are the key properties of (1-phenyltetrazol-5-yl)methyl 2-(4-chloro-3-methylphenoxy)acetate?
(1-phenyltetrazol-5-yl)methyl 2-(4-chloro-3-methylphenoxy)acetate has a molecular weight of 358.79 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenyltetrazol-5-yl)methyl 2-(4-chloro-3-methylphenoxy)acetate is sourced from PubChem (CID 9264581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).