3-[4-[(2-chloro-4-iodoanilino)methyl]triazol-1-yl]propan-1-ol

C12H14ClIN4O — CID 66270447

IUPAC3-[4-[(2-chloro-4-iodoanilino)methyl]triazol-1-yl]propan-1-ol
SMILESOCCCn1cc(CNc2ccc(I)cc2Cl)nn1
InChIInChI=1S/C12H14ClIN4O/c13-11-6-9(14)2-3-12(11)15-7-10-8-18(17-16-10)4-1-5-19/h2-3,6,8,15,19H,1,4-5,7H2
InChIKeyWSSJXFMWPJGNFU-UHFFFAOYSA-N
MW392.63 g/mol
LogP2.53
Rot. Bonds6

About 3-[4-[(2-chloro-4-iodoanilino)methyl]triazol-1-yl]propan-1-ol

3-[4-[(2-chloro-4-iodoanilino)methyl]triazol-1-yl]propan-1-ol (PubChem CID 66270447) has the molecular formula C12H14ClIN4O and a molecular weight of 392.63 g/mol. Its IUPAC name is 3-[4-[(2-chloro-4-iodoanilino)methyl]triazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[(2-chloro-4-iodoanilino)methyl]triazol-1-yl]propan-1-ol
PubChem CID66270447
Molecular FormulaC12H14ClIN4O
Molecular Weight392.63 g/mol
Exact Mass391.99
IUPAC Name3-[4-[(2-chloro-4-iodoanilino)methyl]triazol-1-yl]propan-1-ol
SMILESOCCCn1cc(CNc2ccc(I)cc2Cl)nn1
InChIInChI=1S/C12H14ClIN4O/c13-11-6-9(14)2-3-12(11)15-7-10-8-18(17-16-10)4-1-5-19/h2-3,6,8,15,19H,1,4-5,7H2
InChIKeyWSSJXFMWPJGNFU-UHFFFAOYSA-N
XLogP2.53
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.63
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-[(2-chloro-4-iodoanilino)methyl]triazol-1-yl]propan-1-ol 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 3-[4-[(2-chloro-4-iodoanilino)methyl]triazol-1-yl]propan-1-ol?
The IUPAC name of 3-[4-[(2-chloro-4-iodoanilino)methyl]triazol-1-yl]propan-1-ol (CID 66270447) is 3-[4-[(2-chloro-4-iodoanilino)methyl]triazol-1-yl]propan-1-ol.
What is the SMILES notation for 3-[4-[(2-chloro-4-iodoanilino)methyl]triazol-1-yl]propan-1-ol?
The canonical SMILES for 3-[4-[(2-chloro-4-iodoanilino)methyl]triazol-1-yl]propan-1-ol is OCCCn1cc(CNc2ccc(I)cc2Cl)nn1.
What is the InChIKey of 3-[4-[(2-chloro-4-iodoanilino)methyl]triazol-1-yl]propan-1-ol?
The InChIKey is WSSJXFMWPJGNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClIN4O/c13-11-6-9(14)2-3-12(11)15-7-10-8-18(17-16-10)4-1-5-19/h2-3,6,8,15,19H,1,4-5,7H2.
What are the key properties of 3-[4-[(2-chloro-4-iodoanilino)methyl]triazol-1-yl]propan-1-ol?
3-[4-[(2-chloro-4-iodoanilino)methyl]triazol-1-yl]propan-1-ol has a molecular weight of 392.63 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-chloro-4-iodoanilino)methyl]triazol-1-yl]propan-1-ol is sourced from PubChem (CID 66270447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).