3-methyl-N-[3-(1,2,4-triazol-1-yl)propyl]butanamide

C10H18N4O — CID 47029801

IUPAC3-methyl-N-[3-(1,2,4-triazol-1-yl)propyl]butanamide
SMILESCC(C)CC(=O)NCCCn1cncn1
InChIInChI=1S/C10H18N4O/c1-9(2)6-10(15)12-4-3-5-14-8-11-7-13-14/h7-9H,3-6H2,1-2H3,(H,12,15)
InChIKeyDAJFJUCANOBQBS-UHFFFAOYSA-N
MW210.28 g/mol
LogP0.83
Rot. Bonds6

About 3-methyl-N-[3-(1,2,4-triazol-1-yl)propyl]butanamide

3-methyl-N-[3-(1,2,4-triazol-1-yl)propyl]butanamide (PubChem CID 47029801) has the molecular formula C10H18N4O and a molecular weight of 210.28 g/mol. Its IUPAC name is 3-methyl-N-[3-(1,2,4-triazol-1-yl)propyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[3-(1,2,4-triazol-1-yl)propyl]butanamide
PubChem CID47029801
Molecular FormulaC10H18N4O
Molecular Weight210.28 g/mol
Exact Mass210.15
IUPAC Name3-methyl-N-[3-(1,2,4-triazol-1-yl)propyl]butanamide
SMILESCC(C)CC(=O)NCCCn1cncn1
InChIInChI=1S/C10H18N4O/c1-9(2)6-10(15)12-4-3-5-14-8-11-7-13-14/h7-9H,3-6H2,1-2H3,(H,12,15)
InChIKeyDAJFJUCANOBQBS-UHFFFAOYSA-N
XLogP0.83
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-(1,2,4-triazol-1-yl)propyl]butanamide?
The IUPAC name of 3-methyl-N-[3-(1,2,4-triazol-1-yl)propyl]butanamide (CID 47029801) is 3-methyl-N-[3-(1,2,4-triazol-1-yl)propyl]butanamide.
What is the SMILES notation for 3-methyl-N-[3-(1,2,4-triazol-1-yl)propyl]butanamide?
The canonical SMILES for 3-methyl-N-[3-(1,2,4-triazol-1-yl)propyl]butanamide is CC(C)CC(=O)NCCCn1cncn1.
What is the InChIKey of 3-methyl-N-[3-(1,2,4-triazol-1-yl)propyl]butanamide?
The InChIKey is DAJFJUCANOBQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O/c1-9(2)6-10(15)12-4-3-5-14-8-11-7-13-14/h7-9H,3-6H2,1-2H3,(H,12,15).
What are the key properties of 3-methyl-N-[3-(1,2,4-triazol-1-yl)propyl]butanamide?
3-methyl-N-[3-(1,2,4-triazol-1-yl)propyl]butanamide has a molecular weight of 210.28 g/mol, XLogP of 0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-(1,2,4-triazol-1-yl)propyl]butanamide is sourced from PubChem (CID 47029801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).