4-(4-iodobutyl)-1-(2-methylpropyl)triazole

C10H18IN3 — CID 126677580

IUPAC4-(4-iodobutyl)-1-(2-methylpropyl)triazole
SMILESCC(C)Cn1cc(CCCCI)nn1
InChIInChI=1S/C10H18IN3/c1-9(2)7-14-8-10(12-13-14)5-3-4-6-11/h8-9H,3-7H2,1-2H3
InChIKeyFLEISESFSRFPAD-UHFFFAOYSA-N
MW307.18 g/mol
LogP2.69
Rot. Bonds6

About 4-(4-iodobutyl)-1-(2-methylpropyl)triazole

4-(4-iodobutyl)-1-(2-methylpropyl)triazole (PubChem CID 126677580) has the molecular formula C10H18IN3 and a molecular weight of 307.18 g/mol. Its IUPAC name is 4-(4-iodobutyl)-1-(2-methylpropyl)triazole.

Molecular Properties

Compound Name4-(4-iodobutyl)-1-(2-methylpropyl)triazole
PubChem CID126677580
Molecular FormulaC10H18IN3
Molecular Weight307.18 g/mol
Exact Mass307.05
IUPAC Name4-(4-iodobutyl)-1-(2-methylpropyl)triazole
SMILESCC(C)Cn1cc(CCCCI)nn1
InChIInChI=1S/C10H18IN3/c1-9(2)7-14-8-10(12-13-14)5-3-4-6-11/h8-9H,3-7H2,1-2H3
InChIKeyFLEISESFSRFPAD-UHFFFAOYSA-N
XLogP2.69
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.18
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(4-iodobutyl)-1-(2-methylpropyl)triazole with MolForge

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

Launch Full Analysis

Related Compounds

1-(2-methylpropyl)-4-octyltriazole
CID 163401173
4-(2-bromoethyl)-1-(2-methylpropyl)triazole
CID 62395497
N-ethyl-6-[1-(2-methylpropyl)triazol-4-yl]hexan-1-amine
CID 155740464
4-ethyl-1-(2-methylpropyl)triazole
CID 89281755
4-(chloromethyl)-1-(2-methylpropyl)triazole
CID 62399892
3-[1-(9-iodononyl)triazol-4-yl]propan-1-ol
CID 122187945
3-[4-(3-aminopropyl)triazol-1-yl]-2-methylpropanamide
CID 106221461
4-methyl-1-[2-[1-(2-methylpropyl)triazol-4-yl]ethylamino]pentan-3-one
CID 169289986
bis(5-(3-methylbutyl)-1-(8-methylnonyl)triazole);bis(1-(3-methylbutyl)-4-(7-methyloctyl)triazole);bis(5-(3-methylbutyl)-1-(7-methyloctyl)triazole);4-(6-methylheptyl)-1-(4-methylpentyl)triazole;4-(6-methylheptyl)-1-(2-methylpropyl)triazole
CID 157157111
1-(3-methylbutyl)-5-(5-methylhexyl)triazole;4-(5-methylhexyl)-1-(2-methylpropyl)triazole;5-(5-methylhexyl)-1-(2-methylpropyl)triazole;1-(4-methylpentyl)-4-(2-methylpropyl)triazole
CID 157206080
ethane;4-(4-methoxybutyl)-1-(4-methylpentyl)triazole
CID 155739820
5-[1-(3-methylbutyl)triazol-4-yl]pentanoic acid
CID 104538635

Frequently Asked Questions

What is the IUPAC name of 4-(4-iodobutyl)-1-(2-methylpropyl)triazole?
The IUPAC name of 4-(4-iodobutyl)-1-(2-methylpropyl)triazole (CID 126677580) is 4-(4-iodobutyl)-1-(2-methylpropyl)triazole.
What is the SMILES notation for 4-(4-iodobutyl)-1-(2-methylpropyl)triazole?
The canonical SMILES for 4-(4-iodobutyl)-1-(2-methylpropyl)triazole is CC(C)Cn1cc(CCCCI)nn1.
What is the InChIKey of 4-(4-iodobutyl)-1-(2-methylpropyl)triazole?
The InChIKey is FLEISESFSRFPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18IN3/c1-9(2)7-14-8-10(12-13-14)5-3-4-6-11/h8-9H,3-7H2,1-2H3.
What are the key properties of 4-(4-iodobutyl)-1-(2-methylpropyl)triazole?
4-(4-iodobutyl)-1-(2-methylpropyl)triazole has a molecular weight of 307.18 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-iodobutyl)-1-(2-methylpropyl)triazole is sourced from PubChem (CID 126677580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).