N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethylbutanamide

C13H22N4O — CID 86784884

IUPACN-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)NCc1nnc(C)n1C1CC1
InChIInChI=1S/C13H22N4O/c1-5-13(3,4)12(18)14-8-11-16-15-9(2)17(11)10-6-7-10/h10H,5-8H2,1-4H3,(H,14,18)
InChIKeyVYXQAJOMWYDAHK-UHFFFAOYSA-N
MW250.35 g/mol
LogP1.97
Rot. Bonds5

About N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethylbutanamide

N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethylbutanamide (PubChem CID 86784884) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethylbutanamide.

Molecular Properties

Compound NameN-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethylbutanamide
PubChem CID86784884
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC NameN-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)NCc1nnc(C)n1C1CC1
InChIInChI=1S/C13H22N4O/c1-5-13(3,4)12(18)14-8-11-16-15-9(2)17(11)10-6-7-10/h10H,5-8H2,1-4H3,(H,14,18)
InChIKeyVYXQAJOMWYDAHK-UHFFFAOYSA-N
XLogP1.97
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethylbutanamide?
The IUPAC name of N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethylbutanamide (CID 86784884) is N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethylbutanamide.
What is the SMILES notation for N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethylbutanamide?
The canonical SMILES for N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethylbutanamide is CCC(C)(C)C(=O)NCc1nnc(C)n1C1CC1.
What is the InChIKey of N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethylbutanamide?
The InChIKey is VYXQAJOMWYDAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-5-13(3,4)12(18)14-8-11-16-15-9(2)17(11)10-6-7-10/h10H,5-8H2,1-4H3,(H,14,18).
What are the key properties of N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethylbutanamide?
N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethylbutanamide has a molecular weight of 250.35 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethylbutanamide is sourced from PubChem (CID 86784884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).