3-[(1S)-1-(3-chlorophenoxy)ethyl]-5-methyl-1H-1,2,4-triazole

C11H12ClN3O — CID 94377632

IUPAC3-[(1S)-1-(3-chlorophenoxy)ethyl]-5-methyl-1H-1,2,4-triazole
SMILESCc1nc([C@H](C)Oc2cccc(Cl)c2)n[nH]1
InChIInChI=1S/C11H12ClN3O/c1-7(11-13-8(2)14-15-11)16-10-5-3-4-9(12)6-10/h3-7H,1-2H3,(H,13,14,15)/t7-/m0/s1
InChIKeyVXRAPTHJLFWSEL-ZETCQYMHSA-N
MW237.69 g/mol
LogP2.91
Rot. Bonds3

About 3-[(1S)-1-(3-chlorophenoxy)ethyl]-5-methyl-1H-1,2,4-triazole

3-[(1S)-1-(3-chlorophenoxy)ethyl]-5-methyl-1H-1,2,4-triazole (PubChem CID 94377632) has the molecular formula C11H12ClN3O and a molecular weight of 237.69 g/mol. Its IUPAC name is 3-[(1S)-1-(3-chlorophenoxy)ethyl]-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(1S)-1-(3-chlorophenoxy)ethyl]-5-methyl-1H-1,2,4-triazole
PubChem CID94377632
Molecular FormulaC11H12ClN3O
Molecular Weight237.69 g/mol
Exact Mass237.07
IUPAC Name3-[(1S)-1-(3-chlorophenoxy)ethyl]-5-methyl-1H-1,2,4-triazole
SMILESCc1nc([C@H](C)Oc2cccc(Cl)c2)n[nH]1
InChIInChI=1S/C11H12ClN3O/c1-7(11-13-8(2)14-15-11)16-10-5-3-4-9(12)6-10/h3-7H,1-2H3,(H,13,14,15)/t7-/m0/s1
InChIKeyVXRAPTHJLFWSEL-ZETCQYMHSA-N
XLogP2.91
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(3-chlorophenoxy)ethyl]-5-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-[(1S)-1-(3-chlorophenoxy)ethyl]-5-methyl-1H-1,2,4-triazole (CID 94377632) is 3-[(1S)-1-(3-chlorophenoxy)ethyl]-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(1S)-1-(3-chlorophenoxy)ethyl]-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[(1S)-1-(3-chlorophenoxy)ethyl]-5-methyl-1H-1,2,4-triazole is Cc1nc([C@H](C)Oc2cccc(Cl)c2)n[nH]1.
What is the InChIKey of 3-[(1S)-1-(3-chlorophenoxy)ethyl]-5-methyl-1H-1,2,4-triazole?
The InChIKey is VXRAPTHJLFWSEL-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H12ClN3O/c1-7(11-13-8(2)14-15-11)16-10-5-3-4-9(12)6-10/h3-7H,1-2H3,(H,13,14,15)/t7-/m0/s1.
What are the key properties of 3-[(1S)-1-(3-chlorophenoxy)ethyl]-5-methyl-1H-1,2,4-triazole?
3-[(1S)-1-(3-chlorophenoxy)ethyl]-5-methyl-1H-1,2,4-triazole has a molecular weight of 237.69 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(3-chlorophenoxy)ethyl]-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 94377632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).