5-[(2S)-butan-2-yl]-3-chloro-1-(4-chlorophenyl)-1,2,4-triazole

C12H13Cl2N3 — CID 30032739

IUPAC5-[(2S)-butan-2-yl]-3-chloro-1-(4-chlorophenyl)-1,2,4-triazole
SMILESCC[C@H](C)c1nc(Cl)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C12H13Cl2N3/c1-3-8(2)11-15-12(14)16-17(11)10-6-4-9(13)5-7-10/h4-8H,3H2,1-2H3/t8-/m0/s1
InChIKeyYNPQISATXDBQIE-QMMMGPOBSA-N
MW270.16 g/mol
LogP4.09
Rot. Bonds3

About 5-[(2S)-butan-2-yl]-3-chloro-1-(4-chlorophenyl)-1,2,4-triazole

5-[(2S)-butan-2-yl]-3-chloro-1-(4-chlorophenyl)-1,2,4-triazole (PubChem CID 30032739) has the molecular formula C12H13Cl2N3 and a molecular weight of 270.16 g/mol. Its IUPAC name is 5-[(2S)-butan-2-yl]-3-chloro-1-(4-chlorophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-[(2S)-butan-2-yl]-3-chloro-1-(4-chlorophenyl)-1,2,4-triazole
PubChem CID30032739
Molecular FormulaC12H13Cl2N3
Molecular Weight270.16 g/mol
Exact Mass269.05
IUPAC Name5-[(2S)-butan-2-yl]-3-chloro-1-(4-chlorophenyl)-1,2,4-triazole
SMILESCC[C@H](C)c1nc(Cl)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C12H13Cl2N3/c1-3-8(2)11-15-12(14)16-17(11)10-6-4-9(13)5-7-10/h4-8H,3H2,1-2H3/t8-/m0/s1
InChIKeyYNPQISATXDBQIE-QMMMGPOBSA-N
XLogP4.09
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.16
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-butan-2-yl]-3-chloro-1-(4-chlorophenyl)-1,2,4-triazole?
The IUPAC name of 5-[(2S)-butan-2-yl]-3-chloro-1-(4-chlorophenyl)-1,2,4-triazole (CID 30032739) is 5-[(2S)-butan-2-yl]-3-chloro-1-(4-chlorophenyl)-1,2,4-triazole.
What is the SMILES notation for 5-[(2S)-butan-2-yl]-3-chloro-1-(4-chlorophenyl)-1,2,4-triazole?
The canonical SMILES for 5-[(2S)-butan-2-yl]-3-chloro-1-(4-chlorophenyl)-1,2,4-triazole is CC[C@H](C)c1nc(Cl)nn1-c1ccc(Cl)cc1.
What is the InChIKey of 5-[(2S)-butan-2-yl]-3-chloro-1-(4-chlorophenyl)-1,2,4-triazole?
The InChIKey is YNPQISATXDBQIE-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13Cl2N3/c1-3-8(2)11-15-12(14)16-17(11)10-6-4-9(13)5-7-10/h4-8H,3H2,1-2H3/t8-/m0/s1.
What are the key properties of 5-[(2S)-butan-2-yl]-3-chloro-1-(4-chlorophenyl)-1,2,4-triazole?
5-[(2S)-butan-2-yl]-3-chloro-1-(4-chlorophenyl)-1,2,4-triazole has a molecular weight of 270.16 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-butan-2-yl]-3-chloro-1-(4-chlorophenyl)-1,2,4-triazole is sourced from PubChem (CID 30032739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).