4-[2-[(2-methylphenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]butanamide

C17H24N4O — CID 72869451

IUPAC4-[2-[(2-methylphenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]butanamide
SMILESCc1ccccc1Cn1nc(C(C)C)nc1CCCC(N)=O
InChIInChI=1S/C17H24N4O/c1-12(2)17-19-16(10-6-9-15(18)22)21(20-17)11-14-8-5-4-7-13(14)3/h4-5,7-8,12H,6,9-11H2,1-3H3,(H2,18,22)
InChIKeySBPHXVOEFMBZGB-UHFFFAOYSA-N
MW300.41 g/mol
LogP2.57
Rot. Bonds7

About 4-[2-[(2-methylphenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]butanamide

4-[2-[(2-methylphenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]butanamide (PubChem CID 72869451) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is 4-[2-[(2-methylphenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]butanamide.

Molecular Properties

Compound Name4-[2-[(2-methylphenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]butanamide
PubChem CID72869451
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC Name4-[2-[(2-methylphenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]butanamide
SMILESCc1ccccc1Cn1nc(C(C)C)nc1CCCC(N)=O
InChIInChI=1S/C17H24N4O/c1-12(2)17-19-16(10-6-9-15(18)22)21(20-17)11-14-8-5-4-7-13(14)3/h4-5,7-8,12H,6,9-11H2,1-3H3,(H2,18,22)
InChIKeySBPHXVOEFMBZGB-UHFFFAOYSA-N
XLogP2.57
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-methylphenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]butanamide?
The IUPAC name of 4-[2-[(2-methylphenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]butanamide (CID 72869451) is 4-[2-[(2-methylphenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]butanamide.
What is the SMILES notation for 4-[2-[(2-methylphenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]butanamide?
The canonical SMILES for 4-[2-[(2-methylphenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]butanamide is Cc1ccccc1Cn1nc(C(C)C)nc1CCCC(N)=O.
What is the InChIKey of 4-[2-[(2-methylphenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]butanamide?
The InChIKey is SBPHXVOEFMBZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O/c1-12(2)17-19-16(10-6-9-15(18)22)21(20-17)11-14-8-5-4-7-13(14)3/h4-5,7-8,12H,6,9-11H2,1-3H3,(H2,18,22).
What are the key properties of 4-[2-[(2-methylphenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]butanamide?
4-[2-[(2-methylphenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]butanamide has a molecular weight of 300.41 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-methylphenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]butanamide is sourced from PubChem (CID 72869451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).