N-(3-methylbutan-2-yl)-2-[3-(triazol-1-yl)propylamino]acetamide

C12H23N5O — CID 113412705

IUPACN-(3-methylbutan-2-yl)-2-[3-(triazol-1-yl)propylamino]acetamide
SMILESCC(C)C(C)NC(=O)CNCCCn1ccnn1
InChIInChI=1S/C12H23N5O/c1-10(2)11(3)15-12(18)9-13-5-4-7-17-8-6-14-16-17/h6,8,10-11,13H,4-5,7,9H2,1-3H3,(H,15,18)
InChIKeyISZRWXJUBQSKMT-UHFFFAOYSA-N
MW253.35 g/mol
LogP0.42
Rot. Bonds8

About N-(3-methylbutan-2-yl)-2-[3-(triazol-1-yl)propylamino]acetamide

N-(3-methylbutan-2-yl)-2-[3-(triazol-1-yl)propylamino]acetamide (PubChem CID 113412705) has the molecular formula C12H23N5O and a molecular weight of 253.35 g/mol. Its IUPAC name is N-(3-methylbutan-2-yl)-2-[3-(triazol-1-yl)propylamino]acetamide.

Molecular Properties

Compound NameN-(3-methylbutan-2-yl)-2-[3-(triazol-1-yl)propylamino]acetamide
PubChem CID113412705
Molecular FormulaC12H23N5O
Molecular Weight253.35 g/mol
Exact Mass253.19
IUPAC NameN-(3-methylbutan-2-yl)-2-[3-(triazol-1-yl)propylamino]acetamide
SMILESCC(C)C(C)NC(=O)CNCCCn1ccnn1
InChIInChI=1S/C12H23N5O/c1-10(2)11(3)15-12(18)9-13-5-4-7-17-8-6-14-16-17/h6,8,10-11,13H,4-5,7,9H2,1-3H3,(H,15,18)
InChIKeyISZRWXJUBQSKMT-UHFFFAOYSA-N
XLogP0.42
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[3-(triazol-1-yl)propylamino]propan-2-ol
CID 106932503
2-propan-2-yl-N'-[3-(triazol-1-yl)propyl]propane-1,3-diamine
CID 107442688
1-[4-(triazol-1-yl)butyl]triazole
CID 90925029
2-(4-hydroxybutylamino)-N-(3-methylbutan-2-yl)acetamide
CID 106841692
2-(2-imidazol-1-ylethylamino)-N-(3-methylbutan-2-yl)acetamide
CID 60695215
N-[3-(ethylamino)propyl]-3-(triazol-1-yl)propanamide
CID 43601596
2-imidazol-1-yl-N-[3-(triazol-1-yl)propyl]propanamide
CID 119069659
(2S)-2-(3,5-dimethylpyrazol-1-yl)-N-[3-(triazol-1-yl)propyl]propanamide
CID 124616477
2-[3-(triazol-1-yl)propanoylamino]propanoic acid
CID 43211063
2-ethyl-N-[4-(triazol-1-yl)butyl]butanamide
CID 75453912
3-methyl-2-phenyl-N-[3-(triazol-1-yl)propyl]butan-1-amine
CID 107876383
2-acetamido-3-sulfanyl-N-[3-(triazol-1-yl)propyl]propanamide
CID 107769845

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutan-2-yl)-2-[3-(triazol-1-yl)propylamino]acetamide?
The IUPAC name of N-(3-methylbutan-2-yl)-2-[3-(triazol-1-yl)propylamino]acetamide (CID 113412705) is N-(3-methylbutan-2-yl)-2-[3-(triazol-1-yl)propylamino]acetamide.
What is the SMILES notation for N-(3-methylbutan-2-yl)-2-[3-(triazol-1-yl)propylamino]acetamide?
The canonical SMILES for N-(3-methylbutan-2-yl)-2-[3-(triazol-1-yl)propylamino]acetamide is CC(C)C(C)NC(=O)CNCCCn1ccnn1.
What is the InChIKey of N-(3-methylbutan-2-yl)-2-[3-(triazol-1-yl)propylamino]acetamide?
The InChIKey is ISZRWXJUBQSKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O/c1-10(2)11(3)15-12(18)9-13-5-4-7-17-8-6-14-16-17/h6,8,10-11,13H,4-5,7,9H2,1-3H3,(H,15,18).
What are the key properties of N-(3-methylbutan-2-yl)-2-[3-(triazol-1-yl)propylamino]acetamide?
N-(3-methylbutan-2-yl)-2-[3-(triazol-1-yl)propylamino]acetamide has a molecular weight of 253.35 g/mol, XLogP of 0.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutan-2-yl)-2-[3-(triazol-1-yl)propylamino]acetamide is sourced from PubChem (CID 113412705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).