N,N-dimethyl-3-[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide

C18H26N4O — CID 50956629

IUPACN,N-dimethyl-3-[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
SMILESCc1cccc(-n2nc(CC(C)C)nc2CCC(=O)N(C)C)c1
InChIInChI=1S/C18H26N4O/c1-13(2)11-16-19-17(9-10-18(23)21(4)5)22(20-16)15-8-6-7-14(3)12-15/h6-8,12-13H,9-11H2,1-5H3
InChIKeyJHEYVKHRUIASOE-UHFFFAOYSA-N
MW314.43 g/mol
LogP2.80
Rot. Bonds6

About N,N-dimethyl-3-[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide

N,N-dimethyl-3-[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide (PubChem CID 50956629) has the molecular formula C18H26N4O and a molecular weight of 314.43 g/mol. Its IUPAC name is N,N-dimethyl-3-[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
PubChem CID50956629
Molecular FormulaC18H26N4O
Molecular Weight314.43 g/mol
Exact Mass314.21
IUPAC NameN,N-dimethyl-3-[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
SMILESCc1cccc(-n2nc(CC(C)C)nc2CCC(=O)N(C)C)c1
InChIInChI=1S/C18H26N4O/c1-13(2)11-16-19-17(9-10-18(23)21(4)5)22(20-16)15-8-6-7-14(3)12-15/h6-8,12-13H,9-11H2,1-5H3
InChIKeyJHEYVKHRUIASOE-UHFFFAOYSA-N
XLogP2.80
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of N,N-dimethyl-3-[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide (CID 50956629) is N,N-dimethyl-3-[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for N,N-dimethyl-3-[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for N,N-dimethyl-3-[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide is Cc1cccc(-n2nc(CC(C)C)nc2CCC(=O)N(C)C)c1.
What is the InChIKey of N,N-dimethyl-3-[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide?
The InChIKey is JHEYVKHRUIASOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O/c1-13(2)11-16-19-17(9-10-18(23)21(4)5)22(20-16)15-8-6-7-14(3)12-15/h6-8,12-13H,9-11H2,1-5H3.
What are the key properties of N,N-dimethyl-3-[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide?
N,N-dimethyl-3-[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide has a molecular weight of 314.43 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 50956629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).