[3-methoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-pentylphenyl)methanone

C22H25N3O3 — CID 42726656

IUPAC[3-methoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-pentylphenyl)methanone
SMILESCCCCCc1ccc(C(=O)n2nc(OC)nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C22H25N3O3/c1-4-5-6-7-16-8-10-18(11-9-16)21(26)25-20(23-22(24-25)28-3)17-12-14-19(27-2)15-13-17/h8-15H,4-7H2,1-3H3
InChIKeyCKAFAVYCIIGABK-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.38
Rot. Bonds8

About [3-methoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-pentylphenyl)methanone

[3-methoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-pentylphenyl)methanone (PubChem CID 42726656) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is [3-methoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-pentylphenyl)methanone.

Molecular Properties

Compound Name[3-methoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-pentylphenyl)methanone
PubChem CID42726656
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name[3-methoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-pentylphenyl)methanone
SMILESCCCCCc1ccc(C(=O)n2nc(OC)nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C22H25N3O3/c1-4-5-6-7-16-8-10-18(11-9-16)21(26)25-20(23-22(24-25)28-3)17-12-14-19(27-2)15-13-17/h8-15H,4-7H2,1-3H3
InChIKeyCKAFAVYCIIGABK-UHFFFAOYSA-N
XLogP4.38
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.38
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

(4-butylphenyl)-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone
CID 3924170
[3-butoxy-5-(4-tert-butylphenyl)-1,2,4-triazol-1-yl]-(4-butylphenyl)methanone
CID 42730344
[5-(4-ethylphenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone
CID 42731120
[3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 4288152
[3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone
CID 3640656
(4-ethylphenyl)-[5-(3-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]methanone
CID 42730290
(4-ethylphenyl)-[5-(4-ethylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]methanone
CID 1062093
1-[3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]dodecan-1-one
CID 3643520
(4-methoxyphenyl)-phenylmethanone;(4-octylphenyl)-phenylmethanone
CID 67686863
4-hydroxybenzoic acid;4-methoxybenzoic acid;4-pentylphenol
CID 70601165
1,2,3,4-tetrakis(4-dodecylphenyl)-5,6-bis[4-(4-methoxyphenyl)phenyl]benzene
CID 145196769
[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]-(4-hexylphenyl)methanone
CID 42729974

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-pentylphenyl)methanone?
The IUPAC name of [3-methoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-pentylphenyl)methanone (CID 42726656) is [3-methoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-pentylphenyl)methanone.
What is the SMILES notation for [3-methoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-pentylphenyl)methanone?
The canonical SMILES for [3-methoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-pentylphenyl)methanone is CCCCCc1ccc(C(=O)n2nc(OC)nc2-c2ccc(OC)cc2)cc1.
What is the InChIKey of [3-methoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-pentylphenyl)methanone?
The InChIKey is CKAFAVYCIIGABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-4-5-6-7-16-8-10-18(11-9-16)21(26)25-20(23-22(24-25)28-3)17-12-14-19(27-2)15-13-17/h8-15H,4-7H2,1-3H3.
What are the key properties of [3-methoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-pentylphenyl)methanone?
[3-methoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-pentylphenyl)methanone has a molecular weight of 379.46 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-pentylphenyl)methanone is sourced from PubChem (CID 42726656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).