1-[3-propan-2-yloxy-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]heptan-1-one

C21H31N3O5 — CID 42727481

IUPAC1-[3-propan-2-yloxy-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]heptan-1-one
SMILESCCCCCCC(=O)n1nc(OC(C)C)nc1-c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H31N3O5/c1-7-8-9-10-11-18(25)24-20(22-21(23-24)29-14(2)3)15-12-16(26-4)19(28-6)17(13-15)27-5/h12-14H,7-11H2,1-6H3
InChIKeyRZUVHKYGEFICMT-UHFFFAOYSA-N
MW405.50 g/mol
LogP4.37
Rot. Bonds11

About 1-[3-propan-2-yloxy-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]heptan-1-one

1-[3-propan-2-yloxy-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]heptan-1-one (PubChem CID 42727481) has the molecular formula C21H31N3O5 and a molecular weight of 405.50 g/mol. Its IUPAC name is 1-[3-propan-2-yloxy-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]heptan-1-one.

Molecular Properties

Compound Name1-[3-propan-2-yloxy-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]heptan-1-one
PubChem CID42727481
Molecular FormulaC21H31N3O5
Molecular Weight405.50 g/mol
Exact Mass405.23
IUPAC Name1-[3-propan-2-yloxy-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]heptan-1-one
SMILESCCCCCCC(=O)n1nc(OC(C)C)nc1-c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H31N3O5/c1-7-8-9-10-11-18(25)24-20(22-21(23-24)29-14(2)3)15-12-16(26-4)19(28-6)17(13-15)27-5/h12-14H,7-11H2,1-6H3
InChIKeyRZUVHKYGEFICMT-UHFFFAOYSA-N
XLogP4.37
TPSA84.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-propan-2-yloxy-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]heptan-1-one?
The IUPAC name of 1-[3-propan-2-yloxy-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]heptan-1-one (CID 42727481) is 1-[3-propan-2-yloxy-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]heptan-1-one.
What is the SMILES notation for 1-[3-propan-2-yloxy-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]heptan-1-one?
The canonical SMILES for 1-[3-propan-2-yloxy-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]heptan-1-one is CCCCCCC(=O)n1nc(OC(C)C)nc1-c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 1-[3-propan-2-yloxy-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]heptan-1-one?
The InChIKey is RZUVHKYGEFICMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O5/c1-7-8-9-10-11-18(25)24-20(22-21(23-24)29-14(2)3)15-12-16(26-4)19(28-6)17(13-15)27-5/h12-14H,7-11H2,1-6H3.
What are the key properties of 1-[3-propan-2-yloxy-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]heptan-1-one?
1-[3-propan-2-yloxy-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]heptan-1-one has a molecular weight of 405.50 g/mol, XLogP of 4.37, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-propan-2-yloxy-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]heptan-1-one is sourced from PubChem (CID 42727481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).