N-[4-[5-(3-methoxyphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-3-methylbutanamide

C24H30N4O3 — CID 42809971

IUPACN-[4-[5-(3-methoxyphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-3-methylbutanamide
SMILESCOc1cccc(-c2nc(OCC(C)C)nn2-c2ccc(NC(=O)CC(C)C)cc2)c1
InChIInChI=1S/C24H30N4O3/c1-16(2)13-22(29)25-19-9-11-20(12-10-19)28-23(18-7-6-8-21(14-18)30-5)26-24(27-28)31-15-17(3)4/h6-12,14,16-17H,13,15H2,1-5H3,(H,25,29)
InChIKeyQOHIMDOGJZNEFL-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.96
Rot. Bonds9

About N-[4-[5-(3-methoxyphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-3-methylbutanamide

N-[4-[5-(3-methoxyphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-3-methylbutanamide (PubChem CID 42809971) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is N-[4-[5-(3-methoxyphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-[5-(3-methoxyphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-3-methylbutanamide
PubChem CID42809971
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC NameN-[4-[5-(3-methoxyphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-3-methylbutanamide
SMILESCOc1cccc(-c2nc(OCC(C)C)nn2-c2ccc(NC(=O)CC(C)C)cc2)c1
InChIInChI=1S/C24H30N4O3/c1-16(2)13-22(29)25-19-9-11-20(12-10-19)28-23(18-7-6-8-21(14-18)30-5)26-24(27-28)31-15-17(3)4/h6-12,14,16-17H,13,15H2,1-5H3,(H,25,29)
InChIKeyQOHIMDOGJZNEFL-UHFFFAOYSA-N
XLogP4.96
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[3-ethoxy-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]propanamide
CID 42809966
N-[4-[3-ethoxy-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-3-methylbutanamide
CID 42777391
1-(3-methoxyphenyl)-3-[4-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]urea
CID 42777459
N-[4-[5-(2-fluorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-(4-methoxyphenyl)acetamide
CID 1026902
1-[3-[5-(furan-2-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-3-(3-methoxyphenyl)urea
CID 83275426
3-[hydroxy(oxido)amino]-N-[4-[3-(2-methoxyethoxy)-5-(3-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 163815701
2-chloro-N-[4-[3-(2-methoxyethoxy)-5-(3-methylphenyl)-1,2,4-triazol-1-yl]phenyl]acetamide
CID 127052131
N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-4-phenylbenzamide
CID 42665287
N-[4-[5-(3,4-dichlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2,2-dimethylpropanamide
CID 3404316
N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-phenylacetamide
CID 1029301
2,6-dimethoxy-N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 1029329
ethyl 1-(4-methoxyphenyl)-5-[3-(3-methylbutanoylamino)phenyl]pyrazole-3-carboxylate
CID 46094256

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(3-methoxyphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-3-methylbutanamide?
The IUPAC name of N-[4-[5-(3-methoxyphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-3-methylbutanamide (CID 42809971) is N-[4-[5-(3-methoxyphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[4-[5-(3-methoxyphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-3-methylbutanamide?
The canonical SMILES for N-[4-[5-(3-methoxyphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-3-methylbutanamide is COc1cccc(-c2nc(OCC(C)C)nn2-c2ccc(NC(=O)CC(C)C)cc2)c1.
What is the InChIKey of N-[4-[5-(3-methoxyphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-3-methylbutanamide?
The InChIKey is QOHIMDOGJZNEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-16(2)13-22(29)25-19-9-11-20(12-10-19)28-23(18-7-6-8-21(14-18)30-5)26-24(27-28)31-15-17(3)4/h6-12,14,16-17H,13,15H2,1-5H3,(H,25,29).
What are the key properties of N-[4-[5-(3-methoxyphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-3-methylbutanamide?
N-[4-[5-(3-methoxyphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-3-methylbutanamide has a molecular weight of 422.53 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(3-methoxyphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-3-methylbutanamide is sourced from PubChem (CID 42809971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).