methyl 2-chloro-4-(1,2,4-triazol-1-yl)benzoate

C10H8ClN3O2 — CID 18795047

IUPACmethyl 2-chloro-4-(1,2,4-triazol-1-yl)benzoate
SMILESCOC(=O)c1ccc(-n2cncn2)cc1Cl
InChIInChI=1S/C10H8ClN3O2/c1-16-10(15)8-3-2-7(4-9(8)11)14-6-12-5-13-14/h2-6H,1H3
InChIKeyLWJWMJWSQGGXPO-UHFFFAOYSA-N
MW237.65 g/mol
LogP1.71
Rot. Bonds2

About methyl 2-chloro-4-(1,2,4-triazol-1-yl)benzoate

methyl 2-chloro-4-(1,2,4-triazol-1-yl)benzoate (PubChem CID 18795047) has the molecular formula C10H8ClN3O2 and a molecular weight of 237.65 g/mol. Its IUPAC name is methyl 2-chloro-4-(1,2,4-triazol-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-(1,2,4-triazol-1-yl)benzoate
PubChem CID18795047
Molecular FormulaC10H8ClN3O2
Molecular Weight237.65 g/mol
Exact Mass237.03
IUPAC Namemethyl 2-chloro-4-(1,2,4-triazol-1-yl)benzoate
SMILESCOC(=O)c1ccc(-n2cncn2)cc1Cl
InChIInChI=1S/C10H8ClN3O2/c1-16-10(15)8-3-2-7(4-9(8)11)14-6-12-5-13-14/h2-6H,1H3
InChIKeyLWJWMJWSQGGXPO-UHFFFAOYSA-N
XLogP1.71
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.65
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-(1,2,4-triazol-1-yl)benzoate?
The IUPAC name of methyl 2-chloro-4-(1,2,4-triazol-1-yl)benzoate (CID 18795047) is methyl 2-chloro-4-(1,2,4-triazol-1-yl)benzoate.
What is the SMILES notation for methyl 2-chloro-4-(1,2,4-triazol-1-yl)benzoate?
The canonical SMILES for methyl 2-chloro-4-(1,2,4-triazol-1-yl)benzoate is COC(=O)c1ccc(-n2cncn2)cc1Cl.
What is the InChIKey of methyl 2-chloro-4-(1,2,4-triazol-1-yl)benzoate?
The InChIKey is LWJWMJWSQGGXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O2/c1-16-10(15)8-3-2-7(4-9(8)11)14-6-12-5-13-14/h2-6H,1H3.
What are the key properties of methyl 2-chloro-4-(1,2,4-triazol-1-yl)benzoate?
methyl 2-chloro-4-(1,2,4-triazol-1-yl)benzoate has a molecular weight of 237.65 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-(1,2,4-triazol-1-yl)benzoate is sourced from PubChem (CID 18795047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).