1-[3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]dodecan-1-one

C25H39N3O3 — CID 3643520

IUPAC1-[3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]dodecan-1-one
SMILESCCCCCCCCCCCC(=O)n1nc(OCCCC)nc1-c1ccc(OC)cc1
InChIInChI=1S/C25H39N3O3/c1-4-6-8-9-10-11-12-13-14-15-23(29)28-24(21-16-18-22(30-3)19-17-21)26-25(27-28)31-20-7-5-2/h16-19H,4-15,20H2,1-3H3
InChIKeyNHIRCGVLEUXMRZ-UHFFFAOYSA-N
MW429.61 g/mol
LogP6.69
Rot. Bonds16

About 1-[3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]dodecan-1-one

1-[3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]dodecan-1-one (PubChem CID 3643520) has the molecular formula C25H39N3O3 and a molecular weight of 429.61 g/mol. Its IUPAC name is 1-[3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]dodecan-1-one.

Molecular Properties

Compound Name1-[3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]dodecan-1-one
PubChem CID3643520
Molecular FormulaC25H39N3O3
Molecular Weight429.61 g/mol
Exact Mass429.30
IUPAC Name1-[3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]dodecan-1-one
SMILESCCCCCCCCCCCC(=O)n1nc(OCCCC)nc1-c1ccc(OC)cc1
InChIInChI=1S/C25H39N3O3/c1-4-6-8-9-10-11-12-13-14-15-23(29)28-24(21-16-18-22(30-3)19-17-21)26-25(27-28)31-20-7-5-2/h16-19H,4-15,20H2,1-3H3
InChIKeyNHIRCGVLEUXMRZ-UHFFFAOYSA-N
XLogP6.69
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.61
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-butoxy-5-(4-tert-butylphenyl)-1,2,4-triazol-1-yl]nonan-1-one
CID 3960635
1-[3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]propan-1-one
CID 3877396
1-[5-(4-ethylphenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]butan-1-one
CID 42731117
[3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 4288152
(4-butylphenyl)-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone
CID 3924170
1-[5-(3-chlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]heptan-1-one
CID 42730223
[5-(4-ethylphenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone
CID 42731120
[3-methoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-pentylphenyl)methanone
CID 42726656
1-[3-propan-2-yloxy-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-1-yl]heptan-1-one
CID 42727481
(2-bromophenyl)-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone
CID 4567184
[3-butoxy-5-(4-chlorophenyl)-1,2,4-triazol-1-yl]-cyclopropylmethanone
CID 42730436
1-(4-bromophenyl)sulfonyl-3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazole
CID 42729690

Frequently Asked Questions

What is the IUPAC name of 1-[3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]dodecan-1-one?
The IUPAC name of 1-[3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]dodecan-1-one (CID 3643520) is 1-[3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]dodecan-1-one.
What is the SMILES notation for 1-[3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]dodecan-1-one?
The canonical SMILES for 1-[3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]dodecan-1-one is CCCCCCCCCCCC(=O)n1nc(OCCCC)nc1-c1ccc(OC)cc1.
What is the InChIKey of 1-[3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]dodecan-1-one?
The InChIKey is NHIRCGVLEUXMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O3/c1-4-6-8-9-10-11-12-13-14-15-23(29)28-24(21-16-18-22(30-3)19-17-21)26-25(27-28)31-20-7-5-2/h16-19H,4-15,20H2,1-3H3.
What are the key properties of 1-[3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]dodecan-1-one?
1-[3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]dodecan-1-one has a molecular weight of 429.61 g/mol, XLogP of 6.69, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]dodecan-1-one is sourced from PubChem (CID 3643520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).