3-tert-butyl-5-chloro-4-propan-2-yl-1,2,4-triazole

C9H16ClN3 — CID 63383872

IUPAC3-tert-butyl-5-chloro-4-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1c(Cl)nnc1C(C)(C)C
InChIInChI=1S/C9H16ClN3/c1-6(2)13-7(9(3,4)5)11-12-8(13)10/h6H,1-5H3
InChIKeyQQMXWZLCYSWJIF-UHFFFAOYSA-N
MW201.70 g/mol
LogP2.81
Rot. Bonds1

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

3-tert-butyl-5-chloro-4-propan-2-yl-1,2,4-triazole (PubChem CID 63383872) has the molecular formula C9H16ClN3 and a molecular weight of 201.70 g/mol. Its IUPAC name is 3-tert-butyl-5-chloro-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-tert-butyl-5-chloro-4-propan-2-yl-1,2,4-triazole
PubChem CID63383872
Molecular FormulaC9H16ClN3
Molecular Weight201.70 g/mol
Exact Mass201.10
IUPAC Name3-tert-butyl-5-chloro-4-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1c(Cl)nnc1C(C)(C)C
InChIInChI=1S/C9H16ClN3/c1-6(2)13-7(9(3,4)5)11-12-8(13)10/h6H,1-5H3
InChIKeyQQMXWZLCYSWJIF-UHFFFAOYSA-N
XLogP2.81
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.70
LogP ≤ 52.81
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-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-tert-butyl-5-chloro-4-propan-2-yl-1,2,4-triazole (CID 63383872) is 3-tert-butyl-5-chloro-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-tert-butyl-5-chloro-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-tert-butyl-5-chloro-4-propan-2-yl-1,2,4-triazole is CC(C)n1c(Cl)nnc1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-5-chloro-4-propan-2-yl-1,2,4-triazole?
The InChIKey is QQMXWZLCYSWJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3/c1-6(2)13-7(9(3,4)5)11-12-8(13)10/h6H,1-5H3.
What are the key properties of 3-tert-butyl-5-chloro-4-propan-2-yl-1,2,4-triazole?
3-tert-butyl-5-chloro-4-propan-2-yl-1,2,4-triazole has a molecular weight of 201.70 g/mol, XLogP of 2.81, 1 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-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 63383872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).