N-[2-[5-(ethylamino)triazol-1-yl]ethyl]-2-iodopropanamide

C9H16IN5O — CID 155426839

IUPACN-[2-[5-(ethylamino)triazol-1-yl]ethyl]-2-iodopropanamide
SMILESCCNc1cnnn1CCNC(=O)C(C)I
InChIInChI=1S/C9H16IN5O/c1-3-11-8-6-13-14-15(8)5-4-12-9(16)7(2)10/h6-7,11H,3-5H2,1-2H3,(H,12,16)
InChIKeyVXZPCJPGBKOSGM-UHFFFAOYSA-N
MW337.17 g/mol
LogP0.65
Rot. Bonds6

About N-[2-[5-(ethylamino)triazol-1-yl]ethyl]-2-iodopropanamide

N-[2-[5-(ethylamino)triazol-1-yl]ethyl]-2-iodopropanamide (PubChem CID 155426839) has the molecular formula C9H16IN5O and a molecular weight of 337.17 g/mol. Its IUPAC name is N-[2-[5-(ethylamino)triazol-1-yl]ethyl]-2-iodopropanamide.

Molecular Properties

Compound NameN-[2-[5-(ethylamino)triazol-1-yl]ethyl]-2-iodopropanamide
PubChem CID155426839
Molecular FormulaC9H16IN5O
Molecular Weight337.17 g/mol
Exact Mass337.04
IUPAC NameN-[2-[5-(ethylamino)triazol-1-yl]ethyl]-2-iodopropanamide
SMILESCCNc1cnnn1CCNC(=O)C(C)I
InChIInChI=1S/C9H16IN5O/c1-3-11-8-6-13-14-15(8)5-4-12-9(16)7(2)10/h6-7,11H,3-5H2,1-2H3,(H,12,16)
InChIKeyVXZPCJPGBKOSGM-UHFFFAOYSA-N
XLogP0.65
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-[5-(ethylamino)triazol-1-yl]ethyl]-2-iodopropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(ethylamino)triazol-1-yl]ethyl]-2-iodopropanamide?
The IUPAC name of N-[2-[5-(ethylamino)triazol-1-yl]ethyl]-2-iodopropanamide (CID 155426839) is N-[2-[5-(ethylamino)triazol-1-yl]ethyl]-2-iodopropanamide.
What is the SMILES notation for N-[2-[5-(ethylamino)triazol-1-yl]ethyl]-2-iodopropanamide?
The canonical SMILES for N-[2-[5-(ethylamino)triazol-1-yl]ethyl]-2-iodopropanamide is CCNc1cnnn1CCNC(=O)C(C)I.
What is the InChIKey of N-[2-[5-(ethylamino)triazol-1-yl]ethyl]-2-iodopropanamide?
The InChIKey is VXZPCJPGBKOSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16IN5O/c1-3-11-8-6-13-14-15(8)5-4-12-9(16)7(2)10/h6-7,11H,3-5H2,1-2H3,(H,12,16).
What are the key properties of N-[2-[5-(ethylamino)triazol-1-yl]ethyl]-2-iodopropanamide?
N-[2-[5-(ethylamino)triazol-1-yl]ethyl]-2-iodopropanamide has a molecular weight of 337.17 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(ethylamino)triazol-1-yl]ethyl]-2-iodopropanamide is sourced from PubChem (CID 155426839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).