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

C8H7Cl2N5 — CID 63613652

IUPAC4,6-dichloro-5-ethyl-2-(1H-1,2,4-triazol-5-yl)pyrimidine
SMILESCCc1c(Cl)nc(-c2ncn[nH]2)nc1Cl
InChIInChI=1S/C8H7Cl2N5/c1-2-4-5(9)13-8(14-6(4)10)7-11-3-12-15-7/h3H,2H2,1H3,(H,11,12,15)
InChIKeyYUCJTXIWSUSMKL-UHFFFAOYSA-N
MW244.08 g/mol
LogP2.13
Rot. Bonds2

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

4,6-dichloro-5-ethyl-2-(1H-1,2,4-triazol-5-yl)pyrimidine (PubChem CID 63613652) has the molecular formula C8H7Cl2N5 and a molecular weight of 244.08 g/mol. Its IUPAC name is 4,6-dichloro-5-ethyl-2-(1H-1,2,4-triazol-5-yl)pyrimidine.

Molecular Properties

Compound Name4,6-dichloro-5-ethyl-2-(1H-1,2,4-triazol-5-yl)pyrimidine
PubChem CID63613652
Molecular FormulaC8H7Cl2N5
Molecular Weight244.08 g/mol
Exact Mass243.01
IUPAC Name4,6-dichloro-5-ethyl-2-(1H-1,2,4-triazol-5-yl)pyrimidine
SMILESCCc1c(Cl)nc(-c2ncn[nH]2)nc1Cl
InChIInChI=1S/C8H7Cl2N5/c1-2-4-5(9)13-8(14-6(4)10)7-11-3-12-15-7/h3H,2H2,1H3,(H,11,12,15)
InChIKeyYUCJTXIWSUSMKL-UHFFFAOYSA-N
XLogP2.13
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.08
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-5-ethyl-2-(1H-1,2,4-triazol-5-yl)pyrimidine?
The IUPAC name of 4,6-dichloro-5-ethyl-2-(1H-1,2,4-triazol-5-yl)pyrimidine (CID 63613652) is 4,6-dichloro-5-ethyl-2-(1H-1,2,4-triazol-5-yl)pyrimidine.
What is the SMILES notation for 4,6-dichloro-5-ethyl-2-(1H-1,2,4-triazol-5-yl)pyrimidine?
The canonical SMILES for 4,6-dichloro-5-ethyl-2-(1H-1,2,4-triazol-5-yl)pyrimidine is CCc1c(Cl)nc(-c2ncn[nH]2)nc1Cl.
What is the InChIKey of 4,6-dichloro-5-ethyl-2-(1H-1,2,4-triazol-5-yl)pyrimidine?
The InChIKey is YUCJTXIWSUSMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl2N5/c1-2-4-5(9)13-8(14-6(4)10)7-11-3-12-15-7/h3H,2H2,1H3,(H,11,12,15).
What are the key properties of 4,6-dichloro-5-ethyl-2-(1H-1,2,4-triazol-5-yl)pyrimidine?
4,6-dichloro-5-ethyl-2-(1H-1,2,4-triazol-5-yl)pyrimidine has a molecular weight of 244.08 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-5-ethyl-2-(1H-1,2,4-triazol-5-yl)pyrimidine is sourced from PubChem (CID 63613652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).