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

C6H3ClIN5 — CID 66294294

IUPAC4-chloro-5-iodo-2-(1H-1,2,4-triazol-5-yl)pyrimidine
SMILESClc1nc(-c2ncn[nH]2)ncc1I
InChIInChI=1S/C6H3ClIN5/c7-4-3(8)1-9-5(12-4)6-10-2-11-13-6/h1-2H,(H,10,11,13)
InChIKeyYNEUPWHCIYFDNU-UHFFFAOYSA-N
MW307.48 g/mol
LogP1.52
Rot. Bonds1

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

4-chloro-5-iodo-2-(1H-1,2,4-triazol-5-yl)pyrimidine (PubChem CID 66294294) has the molecular formula C6H3ClIN5 and a molecular weight of 307.48 g/mol. Its IUPAC name is 4-chloro-5-iodo-2-(1H-1,2,4-triazol-5-yl)pyrimidine.

Molecular Properties

Compound Name4-chloro-5-iodo-2-(1H-1,2,4-triazol-5-yl)pyrimidine
PubChem CID66294294
Molecular FormulaC6H3ClIN5
Molecular Weight307.48 g/mol
Exact Mass306.91
IUPAC Name4-chloro-5-iodo-2-(1H-1,2,4-triazol-5-yl)pyrimidine
SMILESClc1nc(-c2ncn[nH]2)ncc1I
InChIInChI=1S/C6H3ClIN5/c7-4-3(8)1-9-5(12-4)6-10-2-11-13-6/h1-2H,(H,10,11,13)
InChIKeyYNEUPWHCIYFDNU-UHFFFAOYSA-N
XLogP1.52
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.48
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-iodo-2-(1H-1,2,4-triazol-5-yl)pyrimidine?
The IUPAC name of 4-chloro-5-iodo-2-(1H-1,2,4-triazol-5-yl)pyrimidine (CID 66294294) is 4-chloro-5-iodo-2-(1H-1,2,4-triazol-5-yl)pyrimidine.
What is the SMILES notation for 4-chloro-5-iodo-2-(1H-1,2,4-triazol-5-yl)pyrimidine?
The canonical SMILES for 4-chloro-5-iodo-2-(1H-1,2,4-triazol-5-yl)pyrimidine is Clc1nc(-c2ncn[nH]2)ncc1I.
What is the InChIKey of 4-chloro-5-iodo-2-(1H-1,2,4-triazol-5-yl)pyrimidine?
The InChIKey is YNEUPWHCIYFDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClIN5/c7-4-3(8)1-9-5(12-4)6-10-2-11-13-6/h1-2H,(H,10,11,13).
What are the key properties of 4-chloro-5-iodo-2-(1H-1,2,4-triazol-5-yl)pyrimidine?
4-chloro-5-iodo-2-(1H-1,2,4-triazol-5-yl)pyrimidine has a molecular weight of 307.48 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-iodo-2-(1H-1,2,4-triazol-5-yl)pyrimidine is sourced from PubChem (CID 66294294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).