4-(5-chloro-2-methoxy-3-methylphenyl)-2-ethyltriazole

C12H14ClN3O — CID 167276473

IUPAC4-(5-chloro-2-methoxy-3-methylphenyl)-2-ethyltriazole
SMILESCCn1ncc(-c2cc(Cl)cc(C)c2OC)n1
InChIInChI=1S/C12H14ClN3O/c1-4-16-14-7-11(15-16)10-6-9(13)5-8(2)12(10)17-3/h5-7H,4H2,1-3H3
InChIKeyRCACRGAQMHPLFZ-UHFFFAOYSA-N
MW251.72 g/mol
LogP2.94
Rot. Bonds3

About 4-(5-chloro-2-methoxy-3-methylphenyl)-2-ethyltriazole

4-(5-chloro-2-methoxy-3-methylphenyl)-2-ethyltriazole (PubChem CID 167276473) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 4-(5-chloro-2-methoxy-3-methylphenyl)-2-ethyltriazole.

Molecular Properties

Compound Name4-(5-chloro-2-methoxy-3-methylphenyl)-2-ethyltriazole
PubChem CID167276473
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name4-(5-chloro-2-methoxy-3-methylphenyl)-2-ethyltriazole
SMILESCCn1ncc(-c2cc(Cl)cc(C)c2OC)n1
InChIInChI=1S/C12H14ClN3O/c1-4-16-14-7-11(15-16)10-6-9(13)5-8(2)12(10)17-3/h5-7H,4H2,1-3H3
InChIKeyRCACRGAQMHPLFZ-UHFFFAOYSA-N
XLogP2.94
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methoxy-3-methylphenyl)-2-ethyltriazole?
The IUPAC name of 4-(5-chloro-2-methoxy-3-methylphenyl)-2-ethyltriazole (CID 167276473) is 4-(5-chloro-2-methoxy-3-methylphenyl)-2-ethyltriazole.
What is the SMILES notation for 4-(5-chloro-2-methoxy-3-methylphenyl)-2-ethyltriazole?
The canonical SMILES for 4-(5-chloro-2-methoxy-3-methylphenyl)-2-ethyltriazole is CCn1ncc(-c2cc(Cl)cc(C)c2OC)n1.
What is the InChIKey of 4-(5-chloro-2-methoxy-3-methylphenyl)-2-ethyltriazole?
The InChIKey is RCACRGAQMHPLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-4-16-14-7-11(15-16)10-6-9(13)5-8(2)12(10)17-3/h5-7H,4H2,1-3H3.
What are the key properties of 4-(5-chloro-2-methoxy-3-methylphenyl)-2-ethyltriazole?
4-(5-chloro-2-methoxy-3-methylphenyl)-2-ethyltriazole has a molecular weight of 251.72 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methoxy-3-methylphenyl)-2-ethyltriazole is sourced from PubChem (CID 167276473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).