2-amino-N-butyl-3-(2H-triazol-4-yl)propanamide

C9H17N5O — CID 59142081

IUPAC2-amino-N-butyl-3-(2H-triazol-4-yl)propanamide
SMILESCCCCNC(=O)C(N)Cc1cn[nH]n1
InChIInChI=1S/C9H17N5O/c1-2-3-4-11-9(15)8(10)5-7-6-12-14-13-7/h6,8H,2-5,10H2,1H3,(H,11,15)(H,12,13,14)
InChIKeyWJMRDBRXVLWLHQ-UHFFFAOYSA-N
MW211.27 g/mol
LogP-0.41
Rot. Bonds6

About 2-amino-N-butyl-3-(2H-triazol-4-yl)propanamide

2-amino-N-butyl-3-(2H-triazol-4-yl)propanamide (PubChem CID 59142081) has the molecular formula C9H17N5O and a molecular weight of 211.27 g/mol. Its IUPAC name is 2-amino-N-butyl-3-(2H-triazol-4-yl)propanamide.

Molecular Properties

Compound Name2-amino-N-butyl-3-(2H-triazol-4-yl)propanamide
PubChem CID59142081
Molecular FormulaC9H17N5O
Molecular Weight211.27 g/mol
Exact Mass211.14
IUPAC Name2-amino-N-butyl-3-(2H-triazol-4-yl)propanamide
SMILESCCCCNC(=O)C(N)Cc1cn[nH]n1
InChIInChI=1S/C9H17N5O/c1-2-3-4-11-9(15)8(10)5-7-6-12-14-13-7/h6,8H,2-5,10H2,1H3,(H,11,15)(H,12,13,14)
InChIKeyWJMRDBRXVLWLHQ-UHFFFAOYSA-N
XLogP-0.41
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
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 2-amino-N-butyl-3-(2H-triazol-4-yl)propanamide?
The IUPAC name of 2-amino-N-butyl-3-(2H-triazol-4-yl)propanamide (CID 59142081) is 2-amino-N-butyl-3-(2H-triazol-4-yl)propanamide.
What is the SMILES notation for 2-amino-N-butyl-3-(2H-triazol-4-yl)propanamide?
The canonical SMILES for 2-amino-N-butyl-3-(2H-triazol-4-yl)propanamide is CCCCNC(=O)C(N)Cc1cn[nH]n1.
What is the InChIKey of 2-amino-N-butyl-3-(2H-triazol-4-yl)propanamide?
The InChIKey is WJMRDBRXVLWLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O/c1-2-3-4-11-9(15)8(10)5-7-6-12-14-13-7/h6,8H,2-5,10H2,1H3,(H,11,15)(H,12,13,14).
What are the key properties of 2-amino-N-butyl-3-(2H-triazol-4-yl)propanamide?
2-amino-N-butyl-3-(2H-triazol-4-yl)propanamide has a molecular weight of 211.27 g/mol, XLogP of -0.41, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-butyl-3-(2H-triazol-4-yl)propanamide is sourced from PubChem (CID 59142081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).