N-[4-(1,2,4-triazol-1-yl)butan-2-yl]acetamide

C8H14N4O — CID 157037896

IUPACN-[4-(1,2,4-triazol-1-yl)butan-2-yl]acetamide
SMILESCC(=O)NC(C)CCn1cncn1
InChIInChI=1S/C8H14N4O/c1-7(11-8(2)13)3-4-12-6-9-5-10-12/h5-7H,3-4H2,1-2H3,(H,11,13)
InChIKeyBDKZELHHZHXKBW-UHFFFAOYSA-N
MW182.23 g/mol
LogP0.19
Rot. Bonds4

About N-[4-(1,2,4-triazol-1-yl)butan-2-yl]acetamide

N-[4-(1,2,4-triazol-1-yl)butan-2-yl]acetamide (PubChem CID 157037896) has the molecular formula C8H14N4O and a molecular weight of 182.23 g/mol. Its IUPAC name is N-[4-(1,2,4-triazol-1-yl)butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-(1,2,4-triazol-1-yl)butan-2-yl]acetamide
PubChem CID157037896
Molecular FormulaC8H14N4O
Molecular Weight182.23 g/mol
Exact Mass182.12
IUPAC NameN-[4-(1,2,4-triazol-1-yl)butan-2-yl]acetamide
SMILESCC(=O)NC(C)CCn1cncn1
InChIInChI=1S/C8H14N4O/c1-7(11-8(2)13)3-4-12-6-9-5-10-12/h5-7H,3-4H2,1-2H3,(H,11,13)
InChIKeyBDKZELHHZHXKBW-UHFFFAOYSA-N
XLogP0.19
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.23
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,2,4-triazol-1-yl)butan-2-yl]acetamide?
The IUPAC name of N-[4-(1,2,4-triazol-1-yl)butan-2-yl]acetamide (CID 157037896) is N-[4-(1,2,4-triazol-1-yl)butan-2-yl]acetamide.
What is the SMILES notation for N-[4-(1,2,4-triazol-1-yl)butan-2-yl]acetamide?
The canonical SMILES for N-[4-(1,2,4-triazol-1-yl)butan-2-yl]acetamide is CC(=O)NC(C)CCn1cncn1.
What is the InChIKey of N-[4-(1,2,4-triazol-1-yl)butan-2-yl]acetamide?
The InChIKey is BDKZELHHZHXKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O/c1-7(11-8(2)13)3-4-12-6-9-5-10-12/h5-7H,3-4H2,1-2H3,(H,11,13).
What are the key properties of N-[4-(1,2,4-triazol-1-yl)butan-2-yl]acetamide?
N-[4-(1,2,4-triazol-1-yl)butan-2-yl]acetamide has a molecular weight of 182.23 g/mol, XLogP of 0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,2,4-triazol-1-yl)butan-2-yl]acetamide is sourced from PubChem (CID 157037896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).