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

C6H3Cl2N5 — CID 63611412

IUPAC4,6-dichloro-2-(1H-1,2,4-triazol-5-yl)pyrimidine
SMILESClc1cc(Cl)nc(-c2ncn[nH]2)n1
InChIInChI=1S/C6H3Cl2N5/c7-3-1-4(8)12-6(11-3)5-9-2-10-13-5/h1-2H,(H,9,10,13)
InChIKeyXCAOHKVZWWHMCB-UHFFFAOYSA-N
MW216.03 g/mol
LogP1.57
Rot. Bonds1

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

4,6-dichloro-2-(1H-1,2,4-triazol-5-yl)pyrimidine (PubChem CID 63611412) has the molecular formula C6H3Cl2N5 and a molecular weight of 216.03 g/mol. Its IUPAC name is 4,6-dichloro-2-(1H-1,2,4-triazol-5-yl)pyrimidine.

Molecular Properties

Compound Name4,6-dichloro-2-(1H-1,2,4-triazol-5-yl)pyrimidine
PubChem CID63611412
Molecular FormulaC6H3Cl2N5
Molecular Weight216.03 g/mol
Exact Mass214.98
IUPAC Name4,6-dichloro-2-(1H-1,2,4-triazol-5-yl)pyrimidine
SMILESClc1cc(Cl)nc(-c2ncn[nH]2)n1
InChIInChI=1S/C6H3Cl2N5/c7-3-1-4(8)12-6(11-3)5-9-2-10-13-5/h1-2H,(H,9,10,13)
InChIKeyXCAOHKVZWWHMCB-UHFFFAOYSA-N
XLogP1.57
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.03
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-2-(1H-1,2,4-triazol-5-yl)pyrimidine?
The IUPAC name of 4,6-dichloro-2-(1H-1,2,4-triazol-5-yl)pyrimidine (CID 63611412) is 4,6-dichloro-2-(1H-1,2,4-triazol-5-yl)pyrimidine.
What is the SMILES notation for 4,6-dichloro-2-(1H-1,2,4-triazol-5-yl)pyrimidine?
The canonical SMILES for 4,6-dichloro-2-(1H-1,2,4-triazol-5-yl)pyrimidine is Clc1cc(Cl)nc(-c2ncn[nH]2)n1.
What is the InChIKey of 4,6-dichloro-2-(1H-1,2,4-triazol-5-yl)pyrimidine?
The InChIKey is XCAOHKVZWWHMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3Cl2N5/c7-3-1-4(8)12-6(11-3)5-9-2-10-13-5/h1-2H,(H,9,10,13).
What are the key properties of 4,6-dichloro-2-(1H-1,2,4-triazol-5-yl)pyrimidine?
4,6-dichloro-2-(1H-1,2,4-triazol-5-yl)pyrimidine has a molecular weight of 216.03 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-2-(1H-1,2,4-triazol-5-yl)pyrimidine is sourced from PubChem (CID 63611412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).