2-ethyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]butanamide

C13H18N4OS — CID 122275830

IUPAC2-ethyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]butanamide
SMILESCCC(CC)C(=O)NCc1cn(-c2ccsc2)nn1
InChIInChI=1S/C13H18N4OS/c1-3-10(4-2)13(18)14-7-11-8-17(16-15-11)12-5-6-19-9-12/h5-6,8-10H,3-4,7H2,1-2H3,(H,14,18)
InChIKeyCMPPXOCXMMOXOM-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.38
Rot. Bonds6

About 2-ethyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]butanamide

2-ethyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]butanamide (PubChem CID 122275830) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 2-ethyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]butanamide.

Molecular Properties

Compound Name2-ethyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]butanamide
PubChem CID122275830
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name2-ethyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]butanamide
SMILESCCC(CC)C(=O)NCc1cn(-c2ccsc2)nn1
InChIInChI=1S/C13H18N4OS/c1-3-10(4-2)13(18)14-7-11-8-17(16-15-11)12-5-6-19-9-12/h5-6,8-10H,3-4,7H2,1-2H3,(H,14,18)
InChIKeyCMPPXOCXMMOXOM-UHFFFAOYSA-N
XLogP2.38
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethoxy-N-[(1-thiophen-3-yltriazol-4-yl)methyl]acetamide
CID 122275655
N-[(1-thiophen-3-yltriazol-4-yl)methyl]thiophene-2-carboxamide
CID 122162192
1-(1-adamantyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea
CID 122275978
3-fluoro-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzamide
CID 122275801
1-(4-tert-butylphenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea
CID 122275968
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(1-thiophen-3-yltriazol-4-yl)methyl]acetamide
CID 122275792
1-(4-methyl-3-pyridinyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea
CID 122275949
2-(1H-indol-3-yl)-N-[(1-thiophen-3-yltriazol-4-yl)methyl]acetamide
CID 122275829
3-pyrazol-1-yl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzamide
CID 122275883
1-(2,6-difluorophenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea
CID 122275994
2-chloro-4-fluoro-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzamide
CID 122162202
1-(3,5-dimethoxyphenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea
CID 122275982

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]butanamide?
The IUPAC name of 2-ethyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]butanamide (CID 122275830) is 2-ethyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]butanamide.
What is the SMILES notation for 2-ethyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]butanamide?
The canonical SMILES for 2-ethyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]butanamide is CCC(CC)C(=O)NCc1cn(-c2ccsc2)nn1.
What is the InChIKey of 2-ethyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]butanamide?
The InChIKey is CMPPXOCXMMOXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-3-10(4-2)13(18)14-7-11-8-17(16-15-11)12-5-6-19-9-12/h5-6,8-10H,3-4,7H2,1-2H3,(H,14,18).
What are the key properties of 2-ethyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]butanamide?
2-ethyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]butanamide has a molecular weight of 278.38 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]butanamide is sourced from PubChem (CID 122275830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).