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

C13H18N4OS — CID 122275657

IUPAC3,3-dimethyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]butanamide
SMILESCC(C)(C)CC(=O)NCc1cn(-c2ccsc2)nn1
InChIInChI=1S/C13H18N4OS/c1-13(2,3)6-12(18)14-7-10-8-17(16-15-10)11-4-5-19-9-11/h4-5,8-9H,6-7H2,1-3H3,(H,14,18)
InChIKeyQVDNYHPHHBJYCY-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.38
Rot. Bonds4

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

3,3-dimethyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]butanamide (PubChem CID 122275657) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 3,3-dimethyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]butanamide
PubChem CID122275657
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name3,3-dimethyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]butanamide
SMILESCC(C)(C)CC(=O)NCc1cn(-c2ccsc2)nn1
InChIInChI=1S/C13H18N4OS/c1-13(2,3)6-12(18)14-7-10-8-17(16-15-10)11-4-5-19-9-11/h4-5,8-9H,6-7H2,1-3H3,(H,14,18)
InChIKeyQVDNYHPHHBJYCY-UHFFFAOYSA-N
XLogP2.38
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]butanamide?
The IUPAC name of 3,3-dimethyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]butanamide (CID 122275657) is 3,3-dimethyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]butanamide.
What is the SMILES notation for 3,3-dimethyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]butanamide?
The canonical SMILES for 3,3-dimethyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]butanamide is CC(C)(C)CC(=O)NCc1cn(-c2ccsc2)nn1.
What is the InChIKey of 3,3-dimethyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]butanamide?
The InChIKey is QVDNYHPHHBJYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-13(2,3)6-12(18)14-7-10-8-17(16-15-10)11-4-5-19-9-11/h4-5,8-9H,6-7H2,1-3H3,(H,14,18).
What are the key properties of 3,3-dimethyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]butanamide?
3,3-dimethyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]butanamide has a molecular weight of 278.38 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]butanamide is sourced from PubChem (CID 122275657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).