1-[2-[(2-chloro-4-propanoylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one

C19H19ClN4O3 — CID 118236393

IUPAC1-[2-[(2-chloro-4-propanoylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCCC(=O)c1ccc(OCc2c(C)cccc2-n2nnn(C)c2=O)c(Cl)c1
InChIInChI=1S/C19H19ClN4O3/c1-4-17(25)13-8-9-18(15(20)10-13)27-11-14-12(2)6-5-7-16(14)24-19(26)23(3)21-22-24/h5-10H,4,11H2,1-3H3
InChIKeyQMBKMFXGHZHRLV-UHFFFAOYSA-N
MW386.84 g/mol
LogP3.10
Rot. Bonds6

About 1-[2-[(2-chloro-4-propanoylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one

1-[2-[(2-chloro-4-propanoylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one (PubChem CID 118236393) has the molecular formula C19H19ClN4O3 and a molecular weight of 386.84 g/mol. Its IUPAC name is 1-[2-[(2-chloro-4-propanoylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[(2-chloro-4-propanoylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one
PubChem CID118236393
Molecular FormulaC19H19ClN4O3
Molecular Weight386.84 g/mol
Exact Mass386.11
IUPAC Name1-[2-[(2-chloro-4-propanoylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCCC(=O)c1ccc(OCc2c(C)cccc2-n2nnn(C)c2=O)c(Cl)c1
InChIInChI=1S/C19H19ClN4O3/c1-4-17(25)13-8-9-18(15(20)10-13)27-11-14-12(2)6-5-7-16(14)24-19(26)23(3)21-22-24/h5-10H,4,11H2,1-3H3
InChIKeyQMBKMFXGHZHRLV-UHFFFAOYSA-N
XLogP3.10
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-chloro-4-propanoylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[(2-chloro-4-propanoylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one (CID 118236393) is 1-[2-[(2-chloro-4-propanoylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[(2-chloro-4-propanoylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[(2-chloro-4-propanoylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one is CCC(=O)c1ccc(OCc2c(C)cccc2-n2nnn(C)c2=O)c(Cl)c1.
What is the InChIKey of 1-[2-[(2-chloro-4-propanoylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The InChIKey is QMBKMFXGHZHRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O3/c1-4-17(25)13-8-9-18(15(20)10-13)27-11-14-12(2)6-5-7-16(14)24-19(26)23(3)21-22-24/h5-10H,4,11H2,1-3H3.
What are the key properties of 1-[2-[(2-chloro-4-propanoylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
1-[2-[(2-chloro-4-propanoylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one has a molecular weight of 386.84 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-chloro-4-propanoylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118236393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).