3-tert-butyl-5-chloro-4-methyl-1,2,4-triazole

C7H12ClN3 — CID 63383807

IUPAC3-tert-butyl-5-chloro-4-methyl-1,2,4-triazole
SMILESCn1c(Cl)nnc1C(C)(C)C
InChIInChI=1S/C7H12ClN3/c1-7(2,3)5-9-10-6(8)11(5)4/h1-4H3
InChIKeyXWNGBTOVHHLKFM-UHFFFAOYSA-N
MW173.65 g/mol
LogP1.77
Rot. Bonds

About 3-tert-butyl-5-chloro-4-methyl-1,2,4-triazole

3-tert-butyl-5-chloro-4-methyl-1,2,4-triazole (PubChem CID 63383807) has the molecular formula C7H12ClN3 and a molecular weight of 173.65 g/mol. Its IUPAC name is 3-tert-butyl-5-chloro-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-tert-butyl-5-chloro-4-methyl-1,2,4-triazole
PubChem CID63383807
Molecular FormulaC7H12ClN3
Molecular Weight173.65 g/mol
Exact Mass173.07
IUPAC Name3-tert-butyl-5-chloro-4-methyl-1,2,4-triazole
SMILESCn1c(Cl)nnc1C(C)(C)C
InChIInChI=1S/C7H12ClN3/c1-7(2,3)5-9-10-6(8)11(5)4/h1-4H3
InChIKeyXWNGBTOVHHLKFM-UHFFFAOYSA-N
XLogP1.77
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.65
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-chloro-4-methyl-1,2,4-triazole?
The IUPAC name of 3-tert-butyl-5-chloro-4-methyl-1,2,4-triazole (CID 63383807) is 3-tert-butyl-5-chloro-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-tert-butyl-5-chloro-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-tert-butyl-5-chloro-4-methyl-1,2,4-triazole is Cn1c(Cl)nnc1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-5-chloro-4-methyl-1,2,4-triazole?
The InChIKey is XWNGBTOVHHLKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClN3/c1-7(2,3)5-9-10-6(8)11(5)4/h1-4H3.
What are the key properties of 3-tert-butyl-5-chloro-4-methyl-1,2,4-triazole?
3-tert-butyl-5-chloro-4-methyl-1,2,4-triazole has a molecular weight of 173.65 g/mol, XLogP of 1.77, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-chloro-4-methyl-1,2,4-triazole is sourced from PubChem (CID 63383807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).