4-[4-chloro-3-(cyclopropylmethoxy)phenoxy]-2H-triazole

C12H12ClN3O2 — CID 170548734

IUPAC4-[4-chloro-3-(cyclopropylmethoxy)phenoxy]-2H-triazole
SMILESClc1ccc(Oc2cn[nH]n2)cc1OCC1CC1
InChIInChI=1S/C12H12ClN3O2/c13-10-4-3-9(18-12-6-14-16-15-12)5-11(10)17-7-8-1-2-8/h3-6,8H,1-2,7H2,(H,14,15,16)
InChIKeyGYWLYVXBUXOBLZ-UHFFFAOYSA-N
MW265.70 g/mol
LogP3.04
Rot. Bonds5

About 4-[4-chloro-3-(cyclopropylmethoxy)phenoxy]-2H-triazole

4-[4-chloro-3-(cyclopropylmethoxy)phenoxy]-2H-triazole (PubChem CID 170548734) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is 4-[4-chloro-3-(cyclopropylmethoxy)phenoxy]-2H-triazole.

Molecular Properties

Compound Name4-[4-chloro-3-(cyclopropylmethoxy)phenoxy]-2H-triazole
PubChem CID170548734
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Name4-[4-chloro-3-(cyclopropylmethoxy)phenoxy]-2H-triazole
SMILESClc1ccc(Oc2cn[nH]n2)cc1OCC1CC1
InChIInChI=1S/C12H12ClN3O2/c13-10-4-3-9(18-12-6-14-16-15-12)5-11(10)17-7-8-1-2-8/h3-6,8H,1-2,7H2,(H,14,15,16)
InChIKeyGYWLYVXBUXOBLZ-UHFFFAOYSA-N
XLogP3.04
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-(cyclopropylmethoxy)phenoxy]-2H-triazole?
The IUPAC name of 4-[4-chloro-3-(cyclopropylmethoxy)phenoxy]-2H-triazole (CID 170548734) is 4-[4-chloro-3-(cyclopropylmethoxy)phenoxy]-2H-triazole.
What is the SMILES notation for 4-[4-chloro-3-(cyclopropylmethoxy)phenoxy]-2H-triazole?
The canonical SMILES for 4-[4-chloro-3-(cyclopropylmethoxy)phenoxy]-2H-triazole is Clc1ccc(Oc2cn[nH]n2)cc1OCC1CC1.
What is the InChIKey of 4-[4-chloro-3-(cyclopropylmethoxy)phenoxy]-2H-triazole?
The InChIKey is GYWLYVXBUXOBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c13-10-4-3-9(18-12-6-14-16-15-12)5-11(10)17-7-8-1-2-8/h3-6,8H,1-2,7H2,(H,14,15,16).
What are the key properties of 4-[4-chloro-3-(cyclopropylmethoxy)phenoxy]-2H-triazole?
4-[4-chloro-3-(cyclopropylmethoxy)phenoxy]-2H-triazole has a molecular weight of 265.70 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-(cyclopropylmethoxy)phenoxy]-2H-triazole is sourced from PubChem (CID 170548734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).