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

C6H3BrClN5 — CID 66294491

IUPAC5-bromo-4-chloro-2-(1H-1,2,4-triazol-5-yl)pyrimidine
SMILESClc1nc(-c2ncn[nH]2)ncc1Br
InChIInChI=1S/C6H3BrClN5/c7-3-1-9-5(12-4(3)8)6-10-2-11-13-6/h1-2H,(H,10,11,13)
InChIKeySLNFQZZAMMMCFU-UHFFFAOYSA-N
MW260.48 g/mol
LogP1.68
Rot. Bonds1

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

5-bromo-4-chloro-2-(1H-1,2,4-triazol-5-yl)pyrimidine (PubChem CID 66294491) has the molecular formula C6H3BrClN5 and a molecular weight of 260.48 g/mol. Its IUPAC name is 5-bromo-4-chloro-2-(1H-1,2,4-triazol-5-yl)pyrimidine.

Molecular Properties

Compound Name5-bromo-4-chloro-2-(1H-1,2,4-triazol-5-yl)pyrimidine
PubChem CID66294491
Molecular FormulaC6H3BrClN5
Molecular Weight260.48 g/mol
Exact Mass258.93
IUPAC Name5-bromo-4-chloro-2-(1H-1,2,4-triazol-5-yl)pyrimidine
SMILESClc1nc(-c2ncn[nH]2)ncc1Br
InChIInChI=1S/C6H3BrClN5/c7-3-1-9-5(12-4(3)8)6-10-2-11-13-6/h1-2H,(H,10,11,13)
InChIKeySLNFQZZAMMMCFU-UHFFFAOYSA-N
XLogP1.68
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.48
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloro-2-(1H-1,2,4-triazol-5-yl)pyrimidine?
The IUPAC name of 5-bromo-4-chloro-2-(1H-1,2,4-triazol-5-yl)pyrimidine (CID 66294491) is 5-bromo-4-chloro-2-(1H-1,2,4-triazol-5-yl)pyrimidine.
What is the SMILES notation for 5-bromo-4-chloro-2-(1H-1,2,4-triazol-5-yl)pyrimidine?
The canonical SMILES for 5-bromo-4-chloro-2-(1H-1,2,4-triazol-5-yl)pyrimidine is Clc1nc(-c2ncn[nH]2)ncc1Br.
What is the InChIKey of 5-bromo-4-chloro-2-(1H-1,2,4-triazol-5-yl)pyrimidine?
The InChIKey is SLNFQZZAMMMCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrClN5/c7-3-1-9-5(12-4(3)8)6-10-2-11-13-6/h1-2H,(H,10,11,13).
What are the key properties of 5-bromo-4-chloro-2-(1H-1,2,4-triazol-5-yl)pyrimidine?
5-bromo-4-chloro-2-(1H-1,2,4-triazol-5-yl)pyrimidine has a molecular weight of 260.48 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-chloro-2-(1H-1,2,4-triazol-5-yl)pyrimidine is sourced from PubChem (CID 66294491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).