N-methyl-3-(3-methylthiophen-2-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide

C13H16N4OS — CID 77045676

IUPACN-methyl-3-(3-methylthiophen-2-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide
SMILESCc1nc(CN(C)C(=O)C=Cc2sccc2C)n[nH]1
InChIInChI=1S/C13H16N4OS/c1-9-6-7-19-11(9)4-5-13(18)17(3)8-12-14-10(2)15-16-12/h4-7H,8H2,1-3H3,(H,14,15,16)
InChIKeyXGJCZEJHRATYHQ-UHFFFAOYSA-N
MW276.37 g/mol
LogP2.15
Rot. Bonds4

About N-methyl-3-(3-methylthiophen-2-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide

N-methyl-3-(3-methylthiophen-2-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide (PubChem CID 77045676) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is N-methyl-3-(3-methylthiophen-2-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide.

Molecular Properties

Compound NameN-methyl-3-(3-methylthiophen-2-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide
PubChem CID77045676
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC NameN-methyl-3-(3-methylthiophen-2-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide
SMILESCc1nc(CN(C)C(=O)C=Cc2sccc2C)n[nH]1
InChIInChI=1S/C13H16N4OS/c1-9-6-7-19-11(9)4-5-13(18)17(3)8-12-14-10(2)15-16-12/h4-7H,8H2,1-3H3,(H,14,15,16)
InChIKeyXGJCZEJHRATYHQ-UHFFFAOYSA-N
XLogP2.15
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(3-methylthiophen-2-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide?
The IUPAC name of N-methyl-3-(3-methylthiophen-2-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide (CID 77045676) is N-methyl-3-(3-methylthiophen-2-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide.
What is the SMILES notation for N-methyl-3-(3-methylthiophen-2-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide?
The canonical SMILES for N-methyl-3-(3-methylthiophen-2-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide is Cc1nc(CN(C)C(=O)C=Cc2sccc2C)n[nH]1.
What is the InChIKey of N-methyl-3-(3-methylthiophen-2-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide?
The InChIKey is XGJCZEJHRATYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-9-6-7-19-11(9)4-5-13(18)17(3)8-12-14-10(2)15-16-12/h4-7H,8H2,1-3H3,(H,14,15,16).
What are the key properties of N-methyl-3-(3-methylthiophen-2-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide?
N-methyl-3-(3-methylthiophen-2-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide has a molecular weight of 276.37 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(3-methylthiophen-2-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide is sourced from PubChem (CID 77045676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).