3-tert-butyl-5-chloro-4-(2-propylphenyl)-1,2,4-triazole

C15H20ClN3 — CID 63389588

IUPAC3-tert-butyl-5-chloro-4-(2-propylphenyl)-1,2,4-triazole
SMILESCCCc1ccccc1-n1c(Cl)nnc1C(C)(C)C
InChIInChI=1S/C15H20ClN3/c1-5-8-11-9-6-7-10-12(11)19-13(15(2,3)4)17-18-14(19)16/h6-7,9-10H,5,8H2,1-4H3
InChIKeyZVBOBHNVFRGXDD-UHFFFAOYSA-N
MW277.80 g/mol
LogP4.17
Rot. Bonds3

About 3-tert-butyl-5-chloro-4-(2-propylphenyl)-1,2,4-triazole

3-tert-butyl-5-chloro-4-(2-propylphenyl)-1,2,4-triazole (PubChem CID 63389588) has the molecular formula C15H20ClN3 and a molecular weight of 277.80 g/mol. Its IUPAC name is 3-tert-butyl-5-chloro-4-(2-propylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-tert-butyl-5-chloro-4-(2-propylphenyl)-1,2,4-triazole
PubChem CID63389588
Molecular FormulaC15H20ClN3
Molecular Weight277.80 g/mol
Exact Mass277.13
IUPAC Name3-tert-butyl-5-chloro-4-(2-propylphenyl)-1,2,4-triazole
SMILESCCCc1ccccc1-n1c(Cl)nnc1C(C)(C)C
InChIInChI=1S/C15H20ClN3/c1-5-8-11-9-6-7-10-12(11)19-13(15(2,3)4)17-18-14(19)16/h6-7,9-10H,5,8H2,1-4H3
InChIKeyZVBOBHNVFRGXDD-UHFFFAOYSA-N
XLogP4.17
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.80
LogP ≤ 54.17
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-(2-propylphenyl)-1,2,4-triazole?
The IUPAC name of 3-tert-butyl-5-chloro-4-(2-propylphenyl)-1,2,4-triazole (CID 63389588) is 3-tert-butyl-5-chloro-4-(2-propylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-tert-butyl-5-chloro-4-(2-propylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-tert-butyl-5-chloro-4-(2-propylphenyl)-1,2,4-triazole is CCCc1ccccc1-n1c(Cl)nnc1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-5-chloro-4-(2-propylphenyl)-1,2,4-triazole?
The InChIKey is ZVBOBHNVFRGXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3/c1-5-8-11-9-6-7-10-12(11)19-13(15(2,3)4)17-18-14(19)16/h6-7,9-10H,5,8H2,1-4H3.
What are the key properties of 3-tert-butyl-5-chloro-4-(2-propylphenyl)-1,2,4-triazole?
3-tert-butyl-5-chloro-4-(2-propylphenyl)-1,2,4-triazole has a molecular weight of 277.80 g/mol, XLogP of 4.17, 3 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-(2-propylphenyl)-1,2,4-triazole is sourced from PubChem (CID 63389588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).