2,2-dimethyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]propanamide

C12H16N4OS — CID 122162190

IUPAC2,2-dimethyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]propanamide
SMILESCC(C)(C)C(=O)NCc1cn(-c2ccsc2)nn1
InChIInChI=1S/C12H16N4OS/c1-12(2,3)11(17)13-6-9-7-16(15-14-9)10-4-5-18-8-10/h4-5,7-8H,6H2,1-3H3,(H,13,17)
InChIKeyYQTZGSZEOQYYHS-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.99
Rot. Bonds3

About 2,2-dimethyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]propanamide

2,2-dimethyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]propanamide (PubChem CID 122162190) has the molecular formula C12H16N4OS and a molecular weight of 264.35 g/mol. Its IUPAC name is 2,2-dimethyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]propanamide
PubChem CID122162190
Molecular FormulaC12H16N4OS
Molecular Weight264.35 g/mol
Exact Mass264.10
IUPAC Name2,2-dimethyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]propanamide
SMILESCC(C)(C)C(=O)NCc1cn(-c2ccsc2)nn1
InChIInChI=1S/C12H16N4OS/c1-12(2,3)11(17)13-6-9-7-16(15-14-9)10-4-5-18-8-10/h4-5,7-8H,6H2,1-3H3,(H,13,17)
InChIKeyYQTZGSZEOQYYHS-UHFFFAOYSA-N
XLogP1.99
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]propanamide (CID 122162190) is 2,2-dimethyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]propanamide is CC(C)(C)C(=O)NCc1cn(-c2ccsc2)nn1.
What is the InChIKey of 2,2-dimethyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]propanamide?
The InChIKey is YQTZGSZEOQYYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS/c1-12(2,3)11(17)13-6-9-7-16(15-14-9)10-4-5-18-8-10/h4-5,7-8H,6H2,1-3H3,(H,13,17).
What are the key properties of 2,2-dimethyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]propanamide?
2,2-dimethyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]propanamide has a molecular weight of 264.35 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]propanamide is sourced from PubChem (CID 122162190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).