N-[2-methoxy-2-(5-methylthiophen-2-yl)ethyl]-1-methyltriazole-4-carboxamide

C12H16N4O2S — CID 71810381

IUPACN-[2-methoxy-2-(5-methylthiophen-2-yl)ethyl]-1-methyltriazole-4-carboxamide
SMILESCOC(CNC(=O)c1cn(C)nn1)c1ccc(C)s1
InChIInChI=1S/C12H16N4O2S/c1-8-4-5-11(19-8)10(18-3)6-13-12(17)9-7-16(2)15-14-9/h4-5,7,10H,6H2,1-3H3,(H,13,17)
InChIKeyVVUWBMIHRNIKJU-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.30
Rot. Bonds5

About N-[2-methoxy-2-(5-methylthiophen-2-yl)ethyl]-1-methyltriazole-4-carboxamide

N-[2-methoxy-2-(5-methylthiophen-2-yl)ethyl]-1-methyltriazole-4-carboxamide (PubChem CID 71810381) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is N-[2-methoxy-2-(5-methylthiophen-2-yl)ethyl]-1-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-methoxy-2-(5-methylthiophen-2-yl)ethyl]-1-methyltriazole-4-carboxamide
PubChem CID71810381
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC NameN-[2-methoxy-2-(5-methylthiophen-2-yl)ethyl]-1-methyltriazole-4-carboxamide
SMILESCOC(CNC(=O)c1cn(C)nn1)c1ccc(C)s1
InChIInChI=1S/C12H16N4O2S/c1-8-4-5-11(19-8)10(18-3)6-13-12(17)9-7-16(2)15-14-9/h4-5,7,10H,6H2,1-3H3,(H,13,17)
InChIKeyVVUWBMIHRNIKJU-UHFFFAOYSA-N
XLogP1.30
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-2-(5-methylthiophen-2-yl)ethyl]-1-methyltriazole-4-carboxamide?
The IUPAC name of N-[2-methoxy-2-(5-methylthiophen-2-yl)ethyl]-1-methyltriazole-4-carboxamide (CID 71810381) is N-[2-methoxy-2-(5-methylthiophen-2-yl)ethyl]-1-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[2-methoxy-2-(5-methylthiophen-2-yl)ethyl]-1-methyltriazole-4-carboxamide?
The canonical SMILES for N-[2-methoxy-2-(5-methylthiophen-2-yl)ethyl]-1-methyltriazole-4-carboxamide is COC(CNC(=O)c1cn(C)nn1)c1ccc(C)s1.
What is the InChIKey of N-[2-methoxy-2-(5-methylthiophen-2-yl)ethyl]-1-methyltriazole-4-carboxamide?
The InChIKey is VVUWBMIHRNIKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-8-4-5-11(19-8)10(18-3)6-13-12(17)9-7-16(2)15-14-9/h4-5,7,10H,6H2,1-3H3,(H,13,17).
What are the key properties of N-[2-methoxy-2-(5-methylthiophen-2-yl)ethyl]-1-methyltriazole-4-carboxamide?
N-[2-methoxy-2-(5-methylthiophen-2-yl)ethyl]-1-methyltriazole-4-carboxamide has a molecular weight of 280.35 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-2-(5-methylthiophen-2-yl)ethyl]-1-methyltriazole-4-carboxamide is sourced from PubChem (CID 71810381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).