2,3-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butanamide

C11H20N4O — CID 64547511

IUPAC2,3-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butanamide
SMILESCC(C)C(C)C(=O)NCCCc1ncn[nH]1
InChIInChI=1S/C11H20N4O/c1-8(2)9(3)11(16)12-6-4-5-10-13-7-14-15-10/h7-9H,4-6H2,1-3H3,(H,12,16)(H,13,14,15)
InChIKeyBMJLHUCATVHSIQ-UHFFFAOYSA-N
MW224.31 g/mol
LogP1.15
Rot. Bonds6

About 2,3-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butanamide

2,3-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butanamide (PubChem CID 64547511) has the molecular formula C11H20N4O and a molecular weight of 224.31 g/mol. Its IUPAC name is 2,3-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butanamide.

Molecular Properties

Compound Name2,3-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butanamide
PubChem CID64547511
Molecular FormulaC11H20N4O
Molecular Weight224.31 g/mol
Exact Mass224.16
IUPAC Name2,3-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butanamide
SMILESCC(C)C(C)C(=O)NCCCc1ncn[nH]1
InChIInChI=1S/C11H20N4O/c1-8(2)9(3)11(16)12-6-4-5-10-13-7-14-15-10/h7-9H,4-6H2,1-3H3,(H,12,16)(H,13,14,15)
InChIKeyBMJLHUCATVHSIQ-UHFFFAOYSA-N
XLogP1.15
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-4-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pentanamide
CID 64531146
propan-2-yl N-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamate
CID 64530259
(2S,3S)-2-amino-3-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pentanamide
CID 64532327
4-hydroxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pentanamide
CID 79192690
2,2-dimethyl-N-[1-oxo-1-[3-(1H-1,2,4-triazol-5-yl)propylamino]propan-2-yl]propanamide
CID 64547456
2-(4-fluorophenoxy)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide
CID 64548620
4-oxo-4-[3-(1H-1,2,4-triazol-5-yl)propylamino]but-2-enoic acid
CID 77044355
3-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]butanoic acid
CID 64529603
2-cyano-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pentanamide
CID 64530178
3-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide
CID 64530629
(2S)-3-methyl-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]pentanoic acid
CID 64530796
N-[1-oxo-1-[3-(1H-1,2,4-triazol-5-yl)propylamino]propan-2-yl]thiophene-2-carboxamide
CID 64517630

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butanamide?
The IUPAC name of 2,3-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butanamide (CID 64547511) is 2,3-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butanamide.
What is the SMILES notation for 2,3-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butanamide?
The canonical SMILES for 2,3-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butanamide is CC(C)C(C)C(=O)NCCCc1ncn[nH]1.
What is the InChIKey of 2,3-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butanamide?
The InChIKey is BMJLHUCATVHSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O/c1-8(2)9(3)11(16)12-6-4-5-10-13-7-14-15-10/h7-9H,4-6H2,1-3H3,(H,12,16)(H,13,14,15).
What are the key properties of 2,3-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butanamide?
2,3-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butanamide has a molecular weight of 224.31 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butanamide is sourced from PubChem (CID 64547511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).