propan-2-yl 4-(5-amino-6-methoxybenzotriazol-2-yl)benzoate

C17H18N4O3 — CID 91676255

IUPACpropan-2-yl 4-(5-amino-6-methoxybenzotriazol-2-yl)benzoate
SMILESCOc1cc2nn(-c3ccc(C(=O)OC(C)C)cc3)nc2cc1N
InChIInChI=1S/C17H18N4O3/c1-10(2)24-17(22)11-4-6-12(7-5-11)21-19-14-8-13(18)16(23-3)9-15(14)20-21/h4-10H,18H2,1-3H3
InChIKeyDQKYYSAPSANIJH-UHFFFAOYSA-N
MW326.36 g/mol
LogP2.58
Rot. Bonds4

About propan-2-yl 4-(5-amino-6-methoxybenzotriazol-2-yl)benzoate

propan-2-yl 4-(5-amino-6-methoxybenzotriazol-2-yl)benzoate (PubChem CID 91676255) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is propan-2-yl 4-(5-amino-6-methoxybenzotriazol-2-yl)benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-(5-amino-6-methoxybenzotriazol-2-yl)benzoate
PubChem CID91676255
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Namepropan-2-yl 4-(5-amino-6-methoxybenzotriazol-2-yl)benzoate
SMILESCOc1cc2nn(-c3ccc(C(=O)OC(C)C)cc3)nc2cc1N
InChIInChI=1S/C17H18N4O3/c1-10(2)24-17(22)11-4-6-12(7-5-11)21-19-14-8-13(18)16(23-3)9-15(14)20-21/h4-10H,18H2,1-3H3
InChIKeyDQKYYSAPSANIJH-UHFFFAOYSA-N
XLogP2.58
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(5-amino-6-methoxybenzotriazol-2-yl)benzoate
CID 91676258
4-(5-amino-6-methoxybenzotriazol-2-yl)benzoic acid
CID 91676250
4-(5-amino-6-ethoxybenzotriazol-2-yl)benzoic acid
CID 91676249
propan-2-yl 4-(4-amino-3,5-dimethylpyrazol-1-yl)benzoate
CID 50889004
magnesium;dipropan-2-yl benzene-1,4-dicarboxylate;hydride
CID 174514429
(1S)-1-[4-(5,6-dimethoxybenzotriazol-2-yl)phenyl]propan-1-amine
CID 67865509
butyl 4-(5-aminobenzotriazol-2-yl)benzoate
CID 50879153
3-bromo-4-methoxy-N-[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide
CID 17117341
propan-2-yl 4-acetylbenzoate
CID 10878303
propan-2-yl 4-(5-amino-4-cyanopyrazol-1-yl)benzoate
CID 75416841
propan-2-yl 3-amino-4-chlorobenzoate;hydrochloride
CID 132648281
propan-2-yl 4-[(1R)-1-amino-6-methylheptyl]benzoate
CID 58353265

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(5-amino-6-methoxybenzotriazol-2-yl)benzoate?
The IUPAC name of propan-2-yl 4-(5-amino-6-methoxybenzotriazol-2-yl)benzoate (CID 91676255) is propan-2-yl 4-(5-amino-6-methoxybenzotriazol-2-yl)benzoate.
What is the SMILES notation for propan-2-yl 4-(5-amino-6-methoxybenzotriazol-2-yl)benzoate?
The canonical SMILES for propan-2-yl 4-(5-amino-6-methoxybenzotriazol-2-yl)benzoate is COc1cc2nn(-c3ccc(C(=O)OC(C)C)cc3)nc2cc1N.
What is the InChIKey of propan-2-yl 4-(5-amino-6-methoxybenzotriazol-2-yl)benzoate?
The InChIKey is DQKYYSAPSANIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-10(2)24-17(22)11-4-6-12(7-5-11)21-19-14-8-13(18)16(23-3)9-15(14)20-21/h4-10H,18H2,1-3H3.
What are the key properties of propan-2-yl 4-(5-amino-6-methoxybenzotriazol-2-yl)benzoate?
propan-2-yl 4-(5-amino-6-methoxybenzotriazol-2-yl)benzoate has a molecular weight of 326.36 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(5-amino-6-methoxybenzotriazol-2-yl)benzoate is sourced from PubChem (CID 91676255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).