3-[5-(3,3-dimethylbutyl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-ylpropanamide

C23H30N4O — CID 121346198

IUPAC3-[5-(3,3-dimethylbutyl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-ylpropanamide
SMILESCCn1c(CCC(=O)Nc2cccc3ccccc23)nnc1CCC(C)(C)C
InChIInChI=1S/C23H30N4O/c1-5-27-20(25-26-21(27)15-16-23(2,3)4)13-14-22(28)24-19-12-8-10-17-9-6-7-11-18(17)19/h6-12H,5,13-16H2,1-4H3,(H,24,28)
InChIKeyQYTORUPBBBFZKH-UHFFFAOYSA-N
MW378.52 g/mol
LogP5.00
Rot. Bonds7

About 3-[5-(3,3-dimethylbutyl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-ylpropanamide

3-[5-(3,3-dimethylbutyl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-ylpropanamide (PubChem CID 121346198) has the molecular formula C23H30N4O and a molecular weight of 378.52 g/mol. Its IUPAC name is 3-[5-(3,3-dimethylbutyl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-ylpropanamide.

Molecular Properties

Compound Name3-[5-(3,3-dimethylbutyl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-ylpropanamide
PubChem CID121346198
Molecular FormulaC23H30N4O
Molecular Weight378.52 g/mol
Exact Mass378.24
IUPAC Name3-[5-(3,3-dimethylbutyl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-ylpropanamide
SMILESCCn1c(CCC(=O)Nc2cccc3ccccc23)nnc1CCC(C)(C)C
InChIInChI=1S/C23H30N4O/c1-5-27-20(25-26-21(27)15-16-23(2,3)4)13-14-22(28)24-19-12-8-10-17-9-6-7-11-18(17)19/h6-12H,5,13-16H2,1-4H3,(H,24,28)
InChIKeyQYTORUPBBBFZKH-UHFFFAOYSA-N
XLogP5.00
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.52
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-(2-Cyclohexylethyl)-4-Ethyl-1,2,4-Triazol-3-Yl]-N-Naphthalen-1-Yl-Propanamide
CID 118704903
3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-ylpropanamide
CID 74222010
3-[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-N-naphthalen-1-ylpropanamide
CID 121345638
3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 121345804
3-[5-(2-cyclohexylethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 121345862
3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 121346173
3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]-2-methyl-N-naphthalen-1-ylpropanamide
CID 121346196
2-[[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 127033009
3,3-dimethyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide
CID 2086049
3-[5-(cyclohexylmethyl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-ylpropanamide
CID 90130850
3-[4-ethyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-naphthalen-1-ylpropanamide
CID 121345821
3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-ylbutanamide
CID 121345843

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,3-dimethylbutyl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-ylpropanamide?
The IUPAC name of 3-[5-(3,3-dimethylbutyl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-ylpropanamide (CID 121346198) is 3-[5-(3,3-dimethylbutyl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-ylpropanamide.
What is the SMILES notation for 3-[5-(3,3-dimethylbutyl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-ylpropanamide?
The canonical SMILES for 3-[5-(3,3-dimethylbutyl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-ylpropanamide is CCn1c(CCC(=O)Nc2cccc3ccccc23)nnc1CCC(C)(C)C.
What is the InChIKey of 3-[5-(3,3-dimethylbutyl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-ylpropanamide?
The InChIKey is QYTORUPBBBFZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O/c1-5-27-20(25-26-21(27)15-16-23(2,3)4)13-14-22(28)24-19-12-8-10-17-9-6-7-11-18(17)19/h6-12H,5,13-16H2,1-4H3,(H,24,28).
What are the key properties of 3-[5-(3,3-dimethylbutyl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-ylpropanamide?
3-[5-(3,3-dimethylbutyl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-ylpropanamide has a molecular weight of 378.52 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,3-dimethylbutyl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-ylpropanamide is sourced from PubChem (CID 121346198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).