3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-(2,6-dimethylphenyl)propanamide

C21H30N4O — CID 74222100

IUPAC3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-(2,6-dimethylphenyl)propanamide
SMILESCc1cccc(C)c1NC(=O)CCc1nnc(CCC(C)C)n1C1CC1
InChIInChI=1S/C21H30N4O/c1-14(2)8-11-18-23-24-19(25(18)17-9-10-17)12-13-20(26)22-21-15(3)6-5-7-16(21)4/h5-7,14,17H,8-13H2,1-4H3,(H,22,26)
InChIKeyCMYBZNIFHVYVNH-UHFFFAOYSA-N
MW354.50 g/mol
LogP4.39
Rot. Bonds8

About 3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-(2,6-dimethylphenyl)propanamide

3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-(2,6-dimethylphenyl)propanamide (PubChem CID 74222100) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-(2,6-dimethylphenyl)propanamide.

Molecular Properties

Compound Name3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-(2,6-dimethylphenyl)propanamide
PubChem CID74222100
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-(2,6-dimethylphenyl)propanamide
SMILESCc1cccc(C)c1NC(=O)CCc1nnc(CCC(C)C)n1C1CC1
InChIInChI=1S/C21H30N4O/c1-14(2)8-11-18-23-24-19(25(18)17-9-10-17)12-13-20(26)22-21-15(3)6-5-7-16(21)4/h5-7,14,17H,8-13H2,1-4H3,(H,22,26)
InChIKeyCMYBZNIFHVYVNH-UHFFFAOYSA-N
XLogP4.39
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-(2-methylphenyl)propanamide
CID 90130853
3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-(4-methylphenyl)propanamide
CID 74222099
3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-(3,4-dichloro-2-methylphenyl)propanamide
CID 121345674
2-[[5-(3-amino-3-oxopropyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 18147013
3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-[(2-methoxy-4-methylphenyl)methyl]propanamide
CID 121346061
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 7649390
(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 8723433
2-[[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300697
[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate
CID 55361923
(2R)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 8959742
N-(2,6-dimethylphenyl)-3-hydroxypropanamide
CID 82112001
N-(2,6-dimethylphenyl)-3-(propan-2-ylamino)propanamide
CID 54924858

Frequently Asked Questions

What is the IUPAC name of 3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-(2,6-dimethylphenyl)propanamide?
The IUPAC name of 3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-(2,6-dimethylphenyl)propanamide (CID 74222100) is 3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-(2,6-dimethylphenyl)propanamide.
What is the SMILES notation for 3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-(2,6-dimethylphenyl)propanamide?
The canonical SMILES for 3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-(2,6-dimethylphenyl)propanamide is Cc1cccc(C)c1NC(=O)CCc1nnc(CCC(C)C)n1C1CC1.
What is the InChIKey of 3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-(2,6-dimethylphenyl)propanamide?
The InChIKey is CMYBZNIFHVYVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-14(2)8-11-18-23-24-19(25(18)17-9-10-17)12-13-20(26)22-21-15(3)6-5-7-16(21)4/h5-7,14,17H,8-13H2,1-4H3,(H,22,26).
What are the key properties of 3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-(2,6-dimethylphenyl)propanamide?
3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-(2,6-dimethylphenyl)propanamide has a molecular weight of 354.50 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-(2,6-dimethylphenyl)propanamide is sourced from PubChem (CID 74222100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).