4,6-dichloro-5-iodo-2-(1H-1,2,4-triazol-5-yl)pyrimidine

C6H2Cl2IN5 — CID 66317043

IUPAC4,6-dichloro-5-iodo-2-(1H-1,2,4-triazol-5-yl)pyrimidine
SMILESClc1nc(-c2ncn[nH]2)nc(Cl)c1I
InChIInChI=1S/C6H2Cl2IN5/c7-3-2(9)4(8)13-6(12-3)5-10-1-11-14-5/h1H,(H,10,11,14)
InChIKeyXZBDMBLBCVFCOT-UHFFFAOYSA-N
MW341.93 g/mol
LogP2.17
Rot. Bonds1

About 4,6-dichloro-5-iodo-2-(1H-1,2,4-triazol-5-yl)pyrimidine

4,6-dichloro-5-iodo-2-(1H-1,2,4-triazol-5-yl)pyrimidine (PubChem CID 66317043) has the molecular formula C6H2Cl2IN5 and a molecular weight of 341.93 g/mol. Its IUPAC name is 4,6-dichloro-5-iodo-2-(1H-1,2,4-triazol-5-yl)pyrimidine.

Molecular Properties

Compound Name4,6-dichloro-5-iodo-2-(1H-1,2,4-triazol-5-yl)pyrimidine
PubChem CID66317043
Molecular FormulaC6H2Cl2IN5
Molecular Weight341.93 g/mol
Exact Mass340.87
IUPAC Name4,6-dichloro-5-iodo-2-(1H-1,2,4-triazol-5-yl)pyrimidine
SMILESClc1nc(-c2ncn[nH]2)nc(Cl)c1I
InChIInChI=1S/C6H2Cl2IN5/c7-3-2(9)4(8)13-6(12-3)5-10-1-11-14-5/h1H,(H,10,11,14)
InChIKeyXZBDMBLBCVFCOT-UHFFFAOYSA-N
XLogP2.17
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.93
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,6-dichloro-5-iodo-2-(1H-1,2,4-triazol-5-yl)pyrimidine 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 4,6-dichloro-5-iodo-2-(1H-1,2,4-triazol-5-yl)pyrimidine?
The IUPAC name of 4,6-dichloro-5-iodo-2-(1H-1,2,4-triazol-5-yl)pyrimidine (CID 66317043) is 4,6-dichloro-5-iodo-2-(1H-1,2,4-triazol-5-yl)pyrimidine.
What is the SMILES notation for 4,6-dichloro-5-iodo-2-(1H-1,2,4-triazol-5-yl)pyrimidine?
The canonical SMILES for 4,6-dichloro-5-iodo-2-(1H-1,2,4-triazol-5-yl)pyrimidine is Clc1nc(-c2ncn[nH]2)nc(Cl)c1I.
What is the InChIKey of 4,6-dichloro-5-iodo-2-(1H-1,2,4-triazol-5-yl)pyrimidine?
The InChIKey is XZBDMBLBCVFCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2Cl2IN5/c7-3-2(9)4(8)13-6(12-3)5-10-1-11-14-5/h1H,(H,10,11,14).
What are the key properties of 4,6-dichloro-5-iodo-2-(1H-1,2,4-triazol-5-yl)pyrimidine?
4,6-dichloro-5-iodo-2-(1H-1,2,4-triazol-5-yl)pyrimidine has a molecular weight of 341.93 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-5-iodo-2-(1H-1,2,4-triazol-5-yl)pyrimidine is sourced from PubChem (CID 66317043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).