5-(5-but-2-ynyl-2,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole-3-carboxamide

C22H22N4O3 — CID 143939911

IUPAC5-(5-but-2-ynyl-2,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole-3-carboxamide
SMILESCC#CCc1cc(-c2nnc(C(N)=O)n2-c2ccc(C)cc2)c(OC)cc1OC
InChIInChI=1S/C22H22N4O3/c1-5-6-7-15-12-17(19(29-4)13-18(15)28-3)21-24-25-22(20(23)27)26(21)16-10-8-14(2)9-11-16/h8-13H,7H2,1-4H3,(H2,23,27)
InChIKeyHCXYLSAHYPDLDL-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.92
Rot. Bonds6

About 5-(5-but-2-ynyl-2,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole-3-carboxamide

5-(5-but-2-ynyl-2,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole-3-carboxamide (PubChem CID 143939911) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 5-(5-but-2-ynyl-2,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-(5-but-2-ynyl-2,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole-3-carboxamide
PubChem CID143939911
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name5-(5-but-2-ynyl-2,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole-3-carboxamide
SMILESCC#CCc1cc(-c2nnc(C(N)=O)n2-c2ccc(C)cc2)c(OC)cc1OC
InChIInChI=1S/C22H22N4O3/c1-5-6-7-15-12-17(19(29-4)13-18(15)28-3)21-24-25-22(20(23)27)26(21)16-10-8-14(2)9-11-16/h8-13H,7H2,1-4H3,(H2,23,27)
InChIKeyHCXYLSAHYPDLDL-UHFFFAOYSA-N
XLogP2.92
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-(5-but-2-ynyl-2,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(5-bromo-2,4-dibutoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-carboxamide
CID 68655142
5-(2,4-dimethoxy-5-propan-2-ylphenyl)-4-(4-methylphenyl)-N-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxamide;ethane
CID 176552232
ethyl (2R)-2-[[5-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoate
CID 93117495
ethane;5-(5-ethyl-2,4-dihydroxyphenyl)-4-(4-methylphenyl)-N-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole-3-carboxamide
CID 176552304
2-(4-fluorophenyl)-2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43040105
3-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46690385
1-[4-methoxy-3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone
CID 4809940
N-[(2-methoxyphenyl)methyl]-2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43014941
N-ethyl-5-(5-ethyl-2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole-3-carboxamide
CID 176679832
1-(2-methoxyphenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16538072
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 1391162
ethyl (2R)-2-[6,7,8-trimethoxy-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpentanoate
CID 93126212

Frequently Asked Questions

What is the IUPAC name of 5-(5-but-2-ynyl-2,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-(5-but-2-ynyl-2,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole-3-carboxamide (CID 143939911) is 5-(5-but-2-ynyl-2,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-(5-but-2-ynyl-2,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-(5-but-2-ynyl-2,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole-3-carboxamide is CC#CCc1cc(-c2nnc(C(N)=O)n2-c2ccc(C)cc2)c(OC)cc1OC.
What is the InChIKey of 5-(5-but-2-ynyl-2,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is HCXYLSAHYPDLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-5-6-7-15-12-17(19(29-4)13-18(15)28-3)21-24-25-22(20(23)27)26(21)16-10-8-14(2)9-11-16/h8-13H,7H2,1-4H3,(H2,23,27).
What are the key properties of 5-(5-but-2-ynyl-2,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole-3-carboxamide?
5-(5-but-2-ynyl-2,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-but-2-ynyl-2,4-dimethoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 143939911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).