1-(3-chloro-4-methoxyphenyl)-4-propyltetrazol-5-one

C11H13ClN4O2 — CID 56693536

IUPAC1-(3-chloro-4-methoxyphenyl)-4-propyltetrazol-5-one
SMILESCCCn1nnn(-c2ccc(OC)c(Cl)c2)c1=O
InChIInChI=1S/C11H13ClN4O2/c1-3-6-15-11(17)16(14-13-15)8-4-5-10(18-2)9(12)7-8/h4-5,7H,3,6H2,1-2H3
InChIKeyUKZOUWOIAARWEV-UHFFFAOYSA-N
MW268.70 g/mol
LogP1.50
Rot. Bonds4

About 1-(3-chloro-4-methoxyphenyl)-4-propyltetrazol-5-one

1-(3-chloro-4-methoxyphenyl)-4-propyltetrazol-5-one (PubChem CID 56693536) has the molecular formula C11H13ClN4O2 and a molecular weight of 268.70 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-4-propyltetrazol-5-one.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-4-propyltetrazol-5-one
PubChem CID56693536
Molecular FormulaC11H13ClN4O2
Molecular Weight268.70 g/mol
Exact Mass268.07
IUPAC Name1-(3-chloro-4-methoxyphenyl)-4-propyltetrazol-5-one
SMILESCCCn1nnn(-c2ccc(OC)c(Cl)c2)c1=O
InChIInChI=1S/C11H13ClN4O2/c1-3-6-15-11(17)16(14-13-15)8-4-5-10(18-2)9(12)7-8/h4-5,7H,3,6H2,1-2H3
InChIKeyUKZOUWOIAARWEV-UHFFFAOYSA-N
XLogP1.50
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-4-propyltetrazol-5-one?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-4-propyltetrazol-5-one (CID 56693536) is 1-(3-chloro-4-methoxyphenyl)-4-propyltetrazol-5-one.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-4-propyltetrazol-5-one?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-4-propyltetrazol-5-one is CCCn1nnn(-c2ccc(OC)c(Cl)c2)c1=O.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-4-propyltetrazol-5-one?
The InChIKey is UKZOUWOIAARWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O2/c1-3-6-15-11(17)16(14-13-15)8-4-5-10(18-2)9(12)7-8/h4-5,7H,3,6H2,1-2H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-4-propyltetrazol-5-one?
1-(3-chloro-4-methoxyphenyl)-4-propyltetrazol-5-one has a molecular weight of 268.70 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-4-propyltetrazol-5-one is sourced from PubChem (CID 56693536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).