(3,5-dimethoxyphenyl)-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone

C22H24N4O3 — CID 50958481

IUPAC(3,5-dimethoxyphenyl)-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
SMILESCOc1cc(OC)cc(C(=O)N2CCC(c3nc(-c4ccccc4)n[nH]3)CC2)c1
InChIInChI=1S/C22H24N4O3/c1-28-18-12-17(13-19(14-18)29-2)22(27)26-10-8-16(9-11-26)21-23-20(24-25-21)15-6-4-3-5-7-15/h3-7,12-14,16H,8-11H2,1-2H3,(H,23,24,25)
InChIKeyDKEIXSGSCLHQMP-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.51
Rot. Bonds5

About (3,5-dimethoxyphenyl)-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone

(3,5-dimethoxyphenyl)-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone (PubChem CID 50958481) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is (3,5-dimethoxyphenyl)-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethoxyphenyl)-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
PubChem CID50958481
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name(3,5-dimethoxyphenyl)-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
SMILESCOc1cc(OC)cc(C(=O)N2CCC(c3nc(-c4ccccc4)n[nH]3)CC2)c1
InChIInChI=1S/C22H24N4O3/c1-28-18-12-17(13-19(14-18)29-2)22(27)26-10-8-16(9-11-26)21-23-20(24-25-21)15-6-4-3-5-7-15/h3-7,12-14,16H,8-11H2,1-2H3,(H,23,24,25)
InChIKeyDKEIXSGSCLHQMP-UHFFFAOYSA-N
XLogP3.51
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3,5-dimethoxybenzoyl)-4-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-3-yl]acetamide
CID 171144307
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CID 61338880
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CID 53192169
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CID 42570360
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CID 136554810
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(3,5-dimethoxyphenyl)-(4-quinoxalin-2-yloxypiperidin-1-yl)methanone
CID 90559871
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CID 97252833
[4-(aminomethyl)oxan-4-yl]-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone;hydrochloride
CID 120929640
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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethoxyphenyl)-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The IUPAC name of (3,5-dimethoxyphenyl)-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone (CID 50958481) is (3,5-dimethoxyphenyl)-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (3,5-dimethoxyphenyl)-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The canonical SMILES for (3,5-dimethoxyphenyl)-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone is COc1cc(OC)cc(C(=O)N2CCC(c3nc(-c4ccccc4)n[nH]3)CC2)c1.
What is the InChIKey of (3,5-dimethoxyphenyl)-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The InChIKey is DKEIXSGSCLHQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-28-18-12-17(13-19(14-18)29-2)22(27)26-10-8-16(9-11-26)21-23-20(24-25-21)15-6-4-3-5-7-15/h3-7,12-14,16H,8-11H2,1-2H3,(H,23,24,25).
What are the key properties of (3,5-dimethoxyphenyl)-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
(3,5-dimethoxyphenyl)-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone has a molecular weight of 392.46 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethoxyphenyl)-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 50958481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).