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

C12H12ClN3O2 — CID 102538463

IUPACpropan-2-yl 2-chloro-4-(1,2,4-triazol-4-yl)benzoate
SMILESCC(C)OC(=O)c1ccc(-n2cnnc2)cc1Cl
InChIInChI=1S/C12H12ClN3O2/c1-8(2)18-12(17)10-4-3-9(5-11(10)13)16-6-14-15-7-16/h3-8H,1-2H3
InChIKeyVGUJSNMVNWDQJB-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.49
Rot. Bonds3

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

propan-2-yl 2-chloro-4-(1,2,4-triazol-4-yl)benzoate (PubChem CID 102538463) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is propan-2-yl 2-chloro-4-(1,2,4-triazol-4-yl)benzoate.

Molecular Properties

Compound Namepropan-2-yl 2-chloro-4-(1,2,4-triazol-4-yl)benzoate
PubChem CID102538463
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Namepropan-2-yl 2-chloro-4-(1,2,4-triazol-4-yl)benzoate
SMILESCC(C)OC(=O)c1ccc(-n2cnnc2)cc1Cl
InChIInChI=1S/C12H12ClN3O2/c1-8(2)18-12(17)10-4-3-9(5-11(10)13)16-6-14-15-7-16/h3-8H,1-2H3
InChIKeyVGUJSNMVNWDQJB-UHFFFAOYSA-N
XLogP2.49
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 133054468
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[2-chloro-4-(1,2,4-triazol-4-yl)phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
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2-chloro-N-cycloheptyl-4-(1,2,4-triazol-4-yl)benzamide
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2-chloro-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-4-(1,2,4-triazol-4-yl)benzamide
CID 110244400
2-chloro-N-[(2R,3R)-1-hydroxy-3-methylpentan-2-yl]-5-(1,2,4-triazol-4-yl)benzamide
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propan-2-yl 2-chloro-5-fluorobenzoate
CID 130658316
propan-2-yl 2-chloro-5-(1,3-dioxoisoindol-2-yl)benzoate
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1-[2,6-dichloro-4-(1,2,4-triazol-4-yl)phenyl]ethanone
CID 145141437
prop-2-enyl 2-chloro-4-pyrrol-1-ylbenzoate
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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-chloro-4-(1,2,4-triazol-4-yl)benzoate?
The IUPAC name of propan-2-yl 2-chloro-4-(1,2,4-triazol-4-yl)benzoate (CID 102538463) is propan-2-yl 2-chloro-4-(1,2,4-triazol-4-yl)benzoate.
What is the SMILES notation for propan-2-yl 2-chloro-4-(1,2,4-triazol-4-yl)benzoate?
The canonical SMILES for propan-2-yl 2-chloro-4-(1,2,4-triazol-4-yl)benzoate is CC(C)OC(=O)c1ccc(-n2cnnc2)cc1Cl.
What is the InChIKey of propan-2-yl 2-chloro-4-(1,2,4-triazol-4-yl)benzoate?
The InChIKey is VGUJSNMVNWDQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c1-8(2)18-12(17)10-4-3-9(5-11(10)13)16-6-14-15-7-16/h3-8H,1-2H3.
What are the key properties of propan-2-yl 2-chloro-4-(1,2,4-triazol-4-yl)benzoate?
propan-2-yl 2-chloro-4-(1,2,4-triazol-4-yl)benzoate has a molecular weight of 265.70 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-chloro-4-(1,2,4-triazol-4-yl)benzoate is sourced from PubChem (CID 102538463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).