3-tert-butyl-5-chloro-4-[2-(methoxymethyl)phenyl]-1,2,4-triazole

C14H18ClN3O — CID 55182766

IUPAC3-tert-butyl-5-chloro-4-[2-(methoxymethyl)phenyl]-1,2,4-triazole
SMILESCOCc1ccccc1-n1c(Cl)nnc1C(C)(C)C
InChIInChI=1S/C14H18ClN3O/c1-14(2,3)12-16-17-13(15)18(12)11-8-6-5-7-10(11)9-19-4/h5-8H,9H2,1-4H3
InChIKeyYNNMJPULTNFGIN-UHFFFAOYSA-N
MW279.77 g/mol
LogP3.36
Rot. Bonds3

About 3-tert-butyl-5-chloro-4-[2-(methoxymethyl)phenyl]-1,2,4-triazole

3-tert-butyl-5-chloro-4-[2-(methoxymethyl)phenyl]-1,2,4-triazole (PubChem CID 55182766) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is 3-tert-butyl-5-chloro-4-[2-(methoxymethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-tert-butyl-5-chloro-4-[2-(methoxymethyl)phenyl]-1,2,4-triazole
PubChem CID55182766
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name3-tert-butyl-5-chloro-4-[2-(methoxymethyl)phenyl]-1,2,4-triazole
SMILESCOCc1ccccc1-n1c(Cl)nnc1C(C)(C)C
InChIInChI=1S/C14H18ClN3O/c1-14(2,3)12-16-17-13(15)18(12)11-8-6-5-7-10(11)9-19-4/h5-8H,9H2,1-4H3
InChIKeyYNNMJPULTNFGIN-UHFFFAOYSA-N
XLogP3.36
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-chloro-4-[2-(methoxymethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 3-tert-butyl-5-chloro-4-[2-(methoxymethyl)phenyl]-1,2,4-triazole (CID 55182766) is 3-tert-butyl-5-chloro-4-[2-(methoxymethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3-tert-butyl-5-chloro-4-[2-(methoxymethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-tert-butyl-5-chloro-4-[2-(methoxymethyl)phenyl]-1,2,4-triazole is COCc1ccccc1-n1c(Cl)nnc1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-5-chloro-4-[2-(methoxymethyl)phenyl]-1,2,4-triazole?
The InChIKey is YNNMJPULTNFGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c1-14(2,3)12-16-17-13(15)18(12)11-8-6-5-7-10(11)9-19-4/h5-8H,9H2,1-4H3.
What are the key properties of 3-tert-butyl-5-chloro-4-[2-(methoxymethyl)phenyl]-1,2,4-triazole?
3-tert-butyl-5-chloro-4-[2-(methoxymethyl)phenyl]-1,2,4-triazole has a molecular weight of 279.77 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-chloro-4-[2-(methoxymethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 55182766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).