propan-2-yl 3-(5-methyl-1-pyridin-3-yltriazol-4-yl)benzoate

C18H18N4O2 — CID 45484872

IUPACpropan-2-yl 3-(5-methyl-1-pyridin-3-yltriazol-4-yl)benzoate
SMILESCc1c(-c2cccc(C(=O)OC(C)C)c2)nnn1-c1cccnc1
InChIInChI=1S/C18H18N4O2/c1-12(2)24-18(23)15-7-4-6-14(10-15)17-13(3)22(21-20-17)16-8-5-9-19-11-16/h4-12H,1-3H3
InChIKeyTVUGVLXZOFJBCZ-UHFFFAOYSA-N
MW322.37 g/mol
LogP3.20
Rot. Bonds4

About propan-2-yl 3-(5-methyl-1-pyridin-3-yltriazol-4-yl)benzoate

propan-2-yl 3-(5-methyl-1-pyridin-3-yltriazol-4-yl)benzoate (PubChem CID 45484872) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is propan-2-yl 3-(5-methyl-1-pyridin-3-yltriazol-4-yl)benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-(5-methyl-1-pyridin-3-yltriazol-4-yl)benzoate
PubChem CID45484872
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Namepropan-2-yl 3-(5-methyl-1-pyridin-3-yltriazol-4-yl)benzoate
SMILESCc1c(-c2cccc(C(=O)OC(C)C)c2)nnn1-c1cccnc1
InChIInChI=1S/C18H18N4O2/c1-12(2)24-18(23)15-7-4-6-14(10-15)17-13(3)22(21-20-17)16-8-5-9-19-11-16/h4-12H,1-3H3
InChIKeyTVUGVLXZOFJBCZ-UHFFFAOYSA-N
XLogP3.20
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(5-methyl-1-pyridin-3-yltriazol-4-yl)benzoate?
The IUPAC name of propan-2-yl 3-(5-methyl-1-pyridin-3-yltriazol-4-yl)benzoate (CID 45484872) is propan-2-yl 3-(5-methyl-1-pyridin-3-yltriazol-4-yl)benzoate.
What is the SMILES notation for propan-2-yl 3-(5-methyl-1-pyridin-3-yltriazol-4-yl)benzoate?
The canonical SMILES for propan-2-yl 3-(5-methyl-1-pyridin-3-yltriazol-4-yl)benzoate is Cc1c(-c2cccc(C(=O)OC(C)C)c2)nnn1-c1cccnc1.
What is the InChIKey of propan-2-yl 3-(5-methyl-1-pyridin-3-yltriazol-4-yl)benzoate?
The InChIKey is TVUGVLXZOFJBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-12(2)24-18(23)15-7-4-6-14(10-15)17-13(3)22(21-20-17)16-8-5-9-19-11-16/h4-12H,1-3H3.
What are the key properties of propan-2-yl 3-(5-methyl-1-pyridin-3-yltriazol-4-yl)benzoate?
propan-2-yl 3-(5-methyl-1-pyridin-3-yltriazol-4-yl)benzoate has a molecular weight of 322.37 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(5-methyl-1-pyridin-3-yltriazol-4-yl)benzoate is sourced from PubChem (CID 45484872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).