3-chloro-4-(4-methoxyphenyl)-5-propan-2-yl-1,2,4-triazole

C12H14ClN3O — CID 63383869

IUPAC3-chloro-4-(4-methoxyphenyl)-5-propan-2-yl-1,2,4-triazole
SMILESCOc1ccc(-n2c(Cl)nnc2C(C)C)cc1
InChIInChI=1S/C12H14ClN3O/c1-8(2)11-14-15-12(13)16(11)9-4-6-10(17-3)7-5-9/h4-8H,1-3H3
InChIKeyIULKZAZVLRPJMF-UHFFFAOYSA-N
MW251.72 g/mol
LogP3.05
Rot. Bonds3

About 3-chloro-4-(4-methoxyphenyl)-5-propan-2-yl-1,2,4-triazole

3-chloro-4-(4-methoxyphenyl)-5-propan-2-yl-1,2,4-triazole (PubChem CID 63383869) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 3-chloro-4-(4-methoxyphenyl)-5-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-(4-methoxyphenyl)-5-propan-2-yl-1,2,4-triazole
PubChem CID63383869
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name3-chloro-4-(4-methoxyphenyl)-5-propan-2-yl-1,2,4-triazole
SMILESCOc1ccc(-n2c(Cl)nnc2C(C)C)cc1
InChIInChI=1S/C12H14ClN3O/c1-8(2)11-14-15-12(13)16(11)9-4-6-10(17-3)7-5-9/h4-8H,1-3H3
InChIKeyIULKZAZVLRPJMF-UHFFFAOYSA-N
XLogP3.05
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 ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-methoxyphenyl)-5-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-chloro-4-(4-methoxyphenyl)-5-propan-2-yl-1,2,4-triazole (CID 63383869) is 3-chloro-4-(4-methoxyphenyl)-5-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-(4-methoxyphenyl)-5-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-(4-methoxyphenyl)-5-propan-2-yl-1,2,4-triazole is COc1ccc(-n2c(Cl)nnc2C(C)C)cc1.
What is the InChIKey of 3-chloro-4-(4-methoxyphenyl)-5-propan-2-yl-1,2,4-triazole?
The InChIKey is IULKZAZVLRPJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-8(2)11-14-15-12(13)16(11)9-4-6-10(17-3)7-5-9/h4-8H,1-3H3.
What are the key properties of 3-chloro-4-(4-methoxyphenyl)-5-propan-2-yl-1,2,4-triazole?
3-chloro-4-(4-methoxyphenyl)-5-propan-2-yl-1,2,4-triazole has a molecular weight of 251.72 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-methoxyphenyl)-5-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 63383869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).