propan-2-yl 5-amino-1-(2-methyl-5-nitrophenyl)triazole-4-carboxylate

C13H15N5O4 — CID 82197748

IUPACpropan-2-yl 5-amino-1-(2-methyl-5-nitrophenyl)triazole-4-carboxylate
SMILESCc1ccc([N+](=O)[O-])cc1-n1nnc(C(=O)OC(C)C)c1N
InChIInChI=1S/C13H15N5O4/c1-7(2)22-13(19)11-12(14)17(16-15-11)10-6-9(18(20)21)5-4-8(10)3/h4-7H,14H2,1-3H3
InChIKeyFWNRLQZNCZDRBQ-UHFFFAOYSA-N
MW305.29 g/mol
LogP1.63
Rot. Bonds4

About propan-2-yl 5-amino-1-(2-methyl-5-nitrophenyl)triazole-4-carboxylate

propan-2-yl 5-amino-1-(2-methyl-5-nitrophenyl)triazole-4-carboxylate (PubChem CID 82197748) has the molecular formula C13H15N5O4 and a molecular weight of 305.29 g/mol. Its IUPAC name is propan-2-yl 5-amino-1-(2-methyl-5-nitrophenyl)triazole-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-amino-1-(2-methyl-5-nitrophenyl)triazole-4-carboxylate
PubChem CID82197748
Molecular FormulaC13H15N5O4
Molecular Weight305.29 g/mol
Exact Mass305.11
IUPAC Namepropan-2-yl 5-amino-1-(2-methyl-5-nitrophenyl)triazole-4-carboxylate
SMILESCc1ccc([N+](=O)[O-])cc1-n1nnc(C(=O)OC(C)C)c1N
InChIInChI=1S/C13H15N5O4/c1-7(2)22-13(19)11-12(14)17(16-15-11)10-6-9(18(20)21)5-4-8(10)3/h4-7H,14H2,1-3H3
InChIKeyFWNRLQZNCZDRBQ-UHFFFAOYSA-N
XLogP1.63
TPSA126.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-ethyl-1-(2-methyl-5-nitrophenyl)triazol-4-amine
CID 79507650
propan-2-yl 5-amino-1-(4-ethoxycarbonylphenyl)triazole-4-carboxylate
CID 94940205
3-(5-amino-4-propan-2-yloxycarbonyltriazol-1-yl)benzoic acid
CID 82197379
5-amino-4-cyano-1-(2-methyl-5-nitrophenyl)pyrazole-3-carboxylic acid
CID 82589934
[4-[1-(2-methyl-5-nitrophenyl)tetrazol-5-yl]phenyl]methanamine
CID 94971674
propan-2-yl 2-hydroxy-4-nitrobenzoate
CID 131865542
5-amino-1-(4-nitrophenyl)triazole-4-carboxylic acid
CID 66524061
(3R)-5-ethoxycarbonyl-3-methyl-2-(2-methyl-5-nitrophenyl)-4H-pyrazole-3-carboxylic acid
CID 95657575
[5-butyl-1-(2-methyl-5-nitrophenyl)triazol-4-yl]methanamine
CID 82197730
propan-2-yl 2-methoxy-5-nitrobenzoate
CID 112722997
ethyl 5-(diethoxymethyl)-1-(4-nitrophenyl)triazole-4-carboxylate
CID 134818008
5-amino-1-(4-methyl-2-nitrophenyl)triazole-4-carboxamide
CID 10539377

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-amino-1-(2-methyl-5-nitrophenyl)triazole-4-carboxylate?
The IUPAC name of propan-2-yl 5-amino-1-(2-methyl-5-nitrophenyl)triazole-4-carboxylate (CID 82197748) is propan-2-yl 5-amino-1-(2-methyl-5-nitrophenyl)triazole-4-carboxylate.
What is the SMILES notation for propan-2-yl 5-amino-1-(2-methyl-5-nitrophenyl)triazole-4-carboxylate?
The canonical SMILES for propan-2-yl 5-amino-1-(2-methyl-5-nitrophenyl)triazole-4-carboxylate is Cc1ccc([N+](=O)[O-])cc1-n1nnc(C(=O)OC(C)C)c1N.
What is the InChIKey of propan-2-yl 5-amino-1-(2-methyl-5-nitrophenyl)triazole-4-carboxylate?
The InChIKey is FWNRLQZNCZDRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O4/c1-7(2)22-13(19)11-12(14)17(16-15-11)10-6-9(18(20)21)5-4-8(10)3/h4-7H,14H2,1-3H3.
What are the key properties of propan-2-yl 5-amino-1-(2-methyl-5-nitrophenyl)triazole-4-carboxylate?
propan-2-yl 5-amino-1-(2-methyl-5-nitrophenyl)triazole-4-carboxylate has a molecular weight of 305.29 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-amino-1-(2-methyl-5-nitrophenyl)triazole-4-carboxylate is sourced from PubChem (CID 82197748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).