2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-N-(2-methylbutan-2-yl)propanamide

C13H22N4O3S — CID 47075907

IUPAC2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-N-(2-methylbutan-2-yl)propanamide
SMILESCCC(C)(C)NC(=O)C(C)S(=O)(=O)c1nncn1C1CC1
InChIInChI=1S/C13H22N4O3S/c1-5-13(3,4)15-11(18)9(2)21(19,20)12-16-14-8-17(12)10-6-7-10/h8-10H,5-7H2,1-4H3,(H,15,18)
InChIKeyBNTMBZVASBZJSC-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.08
Rot. Bonds6

About 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-N-(2-methylbutan-2-yl)propanamide

2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-N-(2-methylbutan-2-yl)propanamide (PubChem CID 47075907) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-N-(2-methylbutan-2-yl)propanamide.

Molecular Properties

Compound Name2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-N-(2-methylbutan-2-yl)propanamide
PubChem CID47075907
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC Name2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-N-(2-methylbutan-2-yl)propanamide
SMILESCCC(C)(C)NC(=O)C(C)S(=O)(=O)c1nncn1C1CC1
InChIInChI=1S/C13H22N4O3S/c1-5-13(3,4)15-11(18)9(2)21(19,20)12-16-14-8-17(12)10-6-7-10/h8-10H,5-7H2,1-4H3,(H,15,18)
InChIKeyBNTMBZVASBZJSC-UHFFFAOYSA-N
XLogP1.08
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-N-(2-methylbutan-2-yl)propanamide?
The IUPAC name of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-N-(2-methylbutan-2-yl)propanamide (CID 47075907) is 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-N-(2-methylbutan-2-yl)propanamide.
What is the SMILES notation for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-N-(2-methylbutan-2-yl)propanamide?
The canonical SMILES for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-N-(2-methylbutan-2-yl)propanamide is CCC(C)(C)NC(=O)C(C)S(=O)(=O)c1nncn1C1CC1.
What is the InChIKey of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-N-(2-methylbutan-2-yl)propanamide?
The InChIKey is BNTMBZVASBZJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-5-13(3,4)15-11(18)9(2)21(19,20)12-16-14-8-17(12)10-6-7-10/h8-10H,5-7H2,1-4H3,(H,15,18).
What are the key properties of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-N-(2-methylbutan-2-yl)propanamide?
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-N-(2-methylbutan-2-yl)propanamide has a molecular weight of 314.41 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-N-(2-methylbutan-2-yl)propanamide is sourced from PubChem (CID 47075907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).