5-bromo-4-tert-butyl-6-chloro-2-(1H-1,2,4-triazol-5-yl)pyrimidine

C10H11BrClN5 — CID 66292360

IUPAC5-bromo-4-tert-butyl-6-chloro-2-(1H-1,2,4-triazol-5-yl)pyrimidine
SMILESCC(C)(C)c1nc(-c2ncn[nH]2)nc(Cl)c1Br
InChIInChI=1S/C10H11BrClN5/c1-10(2,3)6-5(11)7(12)16-9(15-6)8-13-4-14-17-8/h4H,1-3H3,(H,13,14,17)
InChIKeyDDXDIFLBCNMDOK-UHFFFAOYSA-N
MW316.59 g/mol
LogP2.98
Rot. Bonds1

About 5-bromo-4-tert-butyl-6-chloro-2-(1H-1,2,4-triazol-5-yl)pyrimidine

5-bromo-4-tert-butyl-6-chloro-2-(1H-1,2,4-triazol-5-yl)pyrimidine (PubChem CID 66292360) has the molecular formula C10H11BrClN5 and a molecular weight of 316.59 g/mol. Its IUPAC name is 5-bromo-4-tert-butyl-6-chloro-2-(1H-1,2,4-triazol-5-yl)pyrimidine.

Molecular Properties

Compound Name5-bromo-4-tert-butyl-6-chloro-2-(1H-1,2,4-triazol-5-yl)pyrimidine
PubChem CID66292360
Molecular FormulaC10H11BrClN5
Molecular Weight316.59 g/mol
Exact Mass314.99
IUPAC Name5-bromo-4-tert-butyl-6-chloro-2-(1H-1,2,4-triazol-5-yl)pyrimidine
SMILESCC(C)(C)c1nc(-c2ncn[nH]2)nc(Cl)c1Br
InChIInChI=1S/C10H11BrClN5/c1-10(2,3)6-5(11)7(12)16-9(15-6)8-13-4-14-17-8/h4H,1-3H3,(H,13,14,17)
InChIKeyDDXDIFLBCNMDOK-UHFFFAOYSA-N
XLogP2.98
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.59
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-tert-butyl-6-chloro-2-(1H-1,2,4-triazol-5-yl)pyrimidine?
The IUPAC name of 5-bromo-4-tert-butyl-6-chloro-2-(1H-1,2,4-triazol-5-yl)pyrimidine (CID 66292360) is 5-bromo-4-tert-butyl-6-chloro-2-(1H-1,2,4-triazol-5-yl)pyrimidine.
What is the SMILES notation for 5-bromo-4-tert-butyl-6-chloro-2-(1H-1,2,4-triazol-5-yl)pyrimidine?
The canonical SMILES for 5-bromo-4-tert-butyl-6-chloro-2-(1H-1,2,4-triazol-5-yl)pyrimidine is CC(C)(C)c1nc(-c2ncn[nH]2)nc(Cl)c1Br.
What is the InChIKey of 5-bromo-4-tert-butyl-6-chloro-2-(1H-1,2,4-triazol-5-yl)pyrimidine?
The InChIKey is DDXDIFLBCNMDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrClN5/c1-10(2,3)6-5(11)7(12)16-9(15-6)8-13-4-14-17-8/h4H,1-3H3,(H,13,14,17).
What are the key properties of 5-bromo-4-tert-butyl-6-chloro-2-(1H-1,2,4-triazol-5-yl)pyrimidine?
5-bromo-4-tert-butyl-6-chloro-2-(1H-1,2,4-triazol-5-yl)pyrimidine has a molecular weight of 316.59 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-tert-butyl-6-chloro-2-(1H-1,2,4-triazol-5-yl)pyrimidine is sourced from PubChem (CID 66292360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).