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

C12H16N4OS — CID 126851390

IUPAC2,2-dimethyl-N-[(1-thiophen-2-yltriazol-4-yl)methyl]propanamide
SMILESCC(C)(C)C(=O)NCc1cn(-c2cccs2)nn1
InChIInChI=1S/C12H16N4OS/c1-12(2,3)11(17)13-7-9-8-16(15-14-9)10-5-4-6-18-10/h4-6,8H,7H2,1-3H3,(H,13,17)
InChIKeyMWQHFXYUKDYPNL-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.99
Rot. Bonds3

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

2,2-dimethyl-N-[(1-thiophen-2-yltriazol-4-yl)methyl]propanamide (PubChem CID 126851390) has the molecular formula C12H16N4OS and a molecular weight of 264.35 g/mol. Its IUPAC name is 2,2-dimethyl-N-[(1-thiophen-2-yltriazol-4-yl)methyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[(1-thiophen-2-yltriazol-4-yl)methyl]propanamide
PubChem CID126851390
Molecular FormulaC12H16N4OS
Molecular Weight264.35 g/mol
Exact Mass264.10
IUPAC Name2,2-dimethyl-N-[(1-thiophen-2-yltriazol-4-yl)methyl]propanamide
SMILESCC(C)(C)C(=O)NCc1cn(-c2cccs2)nn1
InChIInChI=1S/C12H16N4OS/c1-12(2,3)11(17)13-7-9-8-16(15-14-9)10-5-4-6-18-10/h4-6,8H,7H2,1-3H3,(H,13,17)
InChIKeyMWQHFXYUKDYPNL-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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Related Compounds

2-(4-chlorophenoxy)-2-methyl-N-[(1-thiophen-2-yltriazol-4-yl)methyl]propanamide
CID 122245681
N-[(1-tert-butyltriazol-4-yl)methyl]-2,2-dimethylpropanamide
CID 67952412
(E)-3-(2-chlorophenyl)-N-[(1-thiophen-2-yltriazol-4-yl)methyl]prop-2-enamide
CID 122245696
2-phenyl-N-[(1-thiophen-2-yltriazol-4-yl)methyl]triazole-4-carboxamide
CID 122245691
7-methoxy-N-[(1-thiophen-2-yltriazol-4-yl)methyl]-1-benzofuran-2-carboxamide
CID 122245678
2,2-dimethyl-N-[(1-methylpyrazol-3-yl)methyl]propanamide
CID 82874484
N-[(1-thiophen-3-yltriazol-4-yl)methyl]thiophene-2-carboxamide
CID 122162192
4-ethoxy-3-fluoro-N-[(1-thiophen-2-yltriazol-4-yl)methyl]benzenesulfonamide
CID 122245732
N-(2-hydroxy-2-thiophen-2-ylpropyl)-2,2-dimethylpropanamide
CID 71782337
4-tert-butyl-N-[(1-pyridin-4-yltriazol-4-yl)methyl]benzamide
CID 121195951
2,2,2-trifluoro-N-[[1-[2-(hydroxymethyl)phenyl]triazol-4-yl]methyl]acetamide
CID 127266659
2,2-dimethyl-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]propanamide
CID 108749201

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[(1-thiophen-2-yltriazol-4-yl)methyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[(1-thiophen-2-yltriazol-4-yl)methyl]propanamide (CID 126851390) is 2,2-dimethyl-N-[(1-thiophen-2-yltriazol-4-yl)methyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[(1-thiophen-2-yltriazol-4-yl)methyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[(1-thiophen-2-yltriazol-4-yl)methyl]propanamide is CC(C)(C)C(=O)NCc1cn(-c2cccs2)nn1.
What is the InChIKey of 2,2-dimethyl-N-[(1-thiophen-2-yltriazol-4-yl)methyl]propanamide?
The InChIKey is MWQHFXYUKDYPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS/c1-12(2,3)11(17)13-7-9-8-16(15-14-9)10-5-4-6-18-10/h4-6,8H,7H2,1-3H3,(H,13,17).
What are the key properties of 2,2-dimethyl-N-[(1-thiophen-2-yltriazol-4-yl)methyl]propanamide?
2,2-dimethyl-N-[(1-thiophen-2-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-2-yltriazol-4-yl)methyl]propanamide is sourced from PubChem (CID 126851390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).