1-(2-chloro-5-methoxy-4-phenylphenyl)-4-propyltetrazol-5-one

C17H17ClN4O2 — CID 14774825

IUPAC1-(2-chloro-5-methoxy-4-phenylphenyl)-4-propyltetrazol-5-one
SMILESCCCn1nnn(-c2cc(OC)c(-c3ccccc3)cc2Cl)c1=O
InChIInChI=1S/C17H17ClN4O2/c1-3-9-21-17(23)22(20-19-21)15-11-16(24-2)13(10-14(15)18)12-7-5-4-6-8-12/h4-8,10-11H,3,9H2,1-2H3
InChIKeyFLOIOBXRCXUCIX-UHFFFAOYSA-N
MW344.80 g/mol
LogP3.17
Rot. Bonds5

About 1-(2-chloro-5-methoxy-4-phenylphenyl)-4-propyltetrazol-5-one

1-(2-chloro-5-methoxy-4-phenylphenyl)-4-propyltetrazol-5-one (PubChem CID 14774825) has the molecular formula C17H17ClN4O2 and a molecular weight of 344.80 g/mol. Its IUPAC name is 1-(2-chloro-5-methoxy-4-phenylphenyl)-4-propyltetrazol-5-one.

Molecular Properties

Compound Name1-(2-chloro-5-methoxy-4-phenylphenyl)-4-propyltetrazol-5-one
PubChem CID14774825
Molecular FormulaC17H17ClN4O2
Molecular Weight344.80 g/mol
Exact Mass344.10
IUPAC Name1-(2-chloro-5-methoxy-4-phenylphenyl)-4-propyltetrazol-5-one
SMILESCCCn1nnn(-c2cc(OC)c(-c3ccccc3)cc2Cl)c1=O
InChIInChI=1S/C17H17ClN4O2/c1-3-9-21-17(23)22(20-19-21)15-11-16(24-2)13(10-14(15)18)12-7-5-4-6-8-12/h4-8,10-11H,3,9H2,1-2H3
InChIKeyFLOIOBXRCXUCIX-UHFFFAOYSA-N
XLogP3.17
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-methoxy-4-phenylphenyl)-4-propyltetrazol-5-one?
The IUPAC name of 1-(2-chloro-5-methoxy-4-phenylphenyl)-4-propyltetrazol-5-one (CID 14774825) is 1-(2-chloro-5-methoxy-4-phenylphenyl)-4-propyltetrazol-5-one.
What is the SMILES notation for 1-(2-chloro-5-methoxy-4-phenylphenyl)-4-propyltetrazol-5-one?
The canonical SMILES for 1-(2-chloro-5-methoxy-4-phenylphenyl)-4-propyltetrazol-5-one is CCCn1nnn(-c2cc(OC)c(-c3ccccc3)cc2Cl)c1=O.
What is the InChIKey of 1-(2-chloro-5-methoxy-4-phenylphenyl)-4-propyltetrazol-5-one?
The InChIKey is FLOIOBXRCXUCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O2/c1-3-9-21-17(23)22(20-19-21)15-11-16(24-2)13(10-14(15)18)12-7-5-4-6-8-12/h4-8,10-11H,3,9H2,1-2H3.
What are the key properties of 1-(2-chloro-5-methoxy-4-phenylphenyl)-4-propyltetrazol-5-one?
1-(2-chloro-5-methoxy-4-phenylphenyl)-4-propyltetrazol-5-one has a molecular weight of 344.80 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-methoxy-4-phenylphenyl)-4-propyltetrazol-5-one is sourced from PubChem (CID 14774825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).