N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]hexa-2,4-dienamide

C11H16N4O — CID 77045826

IUPACN-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]hexa-2,4-dienamide
SMILESCC=CC=CC(=O)N(C)Cc1n[nH]c(C)n1
InChIInChI=1S/C11H16N4O/c1-4-5-6-7-11(16)15(3)8-10-12-9(2)13-14-10/h4-7H,8H2,1-3H3,(H,12,13,14)
InChIKeyNXMSTGFVTOOLBB-UHFFFAOYSA-N
MW220.28 g/mol
LogP1.20
Rot. Bonds4

About N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]hexa-2,4-dienamide

N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]hexa-2,4-dienamide (PubChem CID 77045826) has the molecular formula C11H16N4O and a molecular weight of 220.28 g/mol. Its IUPAC name is N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]hexa-2,4-dienamide.

Molecular Properties

Compound NameN-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]hexa-2,4-dienamide
PubChem CID77045826
Molecular FormulaC11H16N4O
Molecular Weight220.28 g/mol
Exact Mass220.13
IUPAC NameN-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]hexa-2,4-dienamide
SMILESCC=CC=CC(=O)N(C)Cc1n[nH]c(C)n1
InChIInChI=1S/C11H16N4O/c1-4-5-6-7-11(16)15(3)8-10-12-9(2)13-14-10/h4-7H,8H2,1-3H3,(H,12,13,14)
InChIKeyNXMSTGFVTOOLBB-UHFFFAOYSA-N
XLogP1.20
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.28
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]hexa-2,4-dienamide?
The IUPAC name of N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]hexa-2,4-dienamide (CID 77045826) is N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]hexa-2,4-dienamide.
What is the SMILES notation for N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]hexa-2,4-dienamide?
The canonical SMILES for N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]hexa-2,4-dienamide is CC=CC=CC(=O)N(C)Cc1n[nH]c(C)n1.
What is the InChIKey of N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]hexa-2,4-dienamide?
The InChIKey is NXMSTGFVTOOLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O/c1-4-5-6-7-11(16)15(3)8-10-12-9(2)13-14-10/h4-7H,8H2,1-3H3,(H,12,13,14).
What are the key properties of N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]hexa-2,4-dienamide?
N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]hexa-2,4-dienamide has a molecular weight of 220.28 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]hexa-2,4-dienamide is sourced from PubChem (CID 77045826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).