methyl 3-amino-5-(1,2,4-triazol-1-ylmethyl)benzoate

C11H12N4O2 — CID 59389676

IUPACmethyl 3-amino-5-(1,2,4-triazol-1-ylmethyl)benzoate
SMILESCOC(=O)c1cc(N)cc(Cn2cncn2)c1
InChIInChI=1S/C11H12N4O2/c1-17-11(16)9-2-8(3-10(12)4-9)5-15-7-13-6-14-15/h2-4,6-7H,5,12H2,1H3
InChIKeyDUZCGMWFAWRNFG-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.70
Rot. Bonds3

About methyl 3-amino-5-(1,2,4-triazol-1-ylmethyl)benzoate

methyl 3-amino-5-(1,2,4-triazol-1-ylmethyl)benzoate (PubChem CID 59389676) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is methyl 3-amino-5-(1,2,4-triazol-1-ylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-5-(1,2,4-triazol-1-ylmethyl)benzoate
PubChem CID59389676
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Namemethyl 3-amino-5-(1,2,4-triazol-1-ylmethyl)benzoate
SMILESCOC(=O)c1cc(N)cc(Cn2cncn2)c1
InChIInChI=1S/C11H12N4O2/c1-17-11(16)9-2-8(3-10(12)4-9)5-15-7-13-6-14-15/h2-4,6-7H,5,12H2,1H3
InChIKeyDUZCGMWFAWRNFG-UHFFFAOYSA-N
XLogP0.70
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxycarbonylphenyl)methyl 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 17465672
methyl 3-[(4-aminooxysulfonyloxybenzoyl)amino]-5-(1,2,4-triazol-1-ylmethyl)benzoate
CID 71196168
methyl 3-(chloromethyl)-5-[methyl-[(4-methylphenyl)methyl]amino]benzoate;methyl 3-[methyl-[(4-methylphenyl)methyl]amino]-5-(1,2,4-triazol-1-ylmethyl)benzoate
CID 161483536
ethane;methyl 3-amino-5-(hydroxymethyl)benzoate
CID 145485073
[4-[[3-methoxycarbonyl-N-methyl-5-(1,2,4-triazol-1-ylmethyl)anilino]methyl]phenyl]sulfamic acid
CID 58120149
3-fluoro-4-methylbenzenesulfonyl chloride;methyl 3-amino-5-(1,2,4-triazol-1-ylmethyl)benzoate;methyl 3-[(3-fluoro-4-phenylmethoxyphenyl)methylamino]-5-(1,2,4-triazol-1-ylmethyl)benzoate
CID 160819732
methyl 5-ethyl-4-(1,2,4-triazol-1-ylmethyl)furan-2-carboxylate
CID 71977052
4-(1,2,4-triazol-1-ylmethyl)aniline
CID 821219
3-(1,2,4-triazol-1-ylmethyl)benzoic acid
CID 3159713
methyl 3-[2-[3-[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]phenyl]ethynyl]benzoate
CID 46539284
3-(1,2,4-triazol-1-ylmethyl)benzoate
CID 7219985
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 47017921

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-(1,2,4-triazol-1-ylmethyl)benzoate?
The IUPAC name of methyl 3-amino-5-(1,2,4-triazol-1-ylmethyl)benzoate (CID 59389676) is methyl 3-amino-5-(1,2,4-triazol-1-ylmethyl)benzoate.
What is the SMILES notation for methyl 3-amino-5-(1,2,4-triazol-1-ylmethyl)benzoate?
The canonical SMILES for methyl 3-amino-5-(1,2,4-triazol-1-ylmethyl)benzoate is COC(=O)c1cc(N)cc(Cn2cncn2)c1.
What is the InChIKey of methyl 3-amino-5-(1,2,4-triazol-1-ylmethyl)benzoate?
The InChIKey is DUZCGMWFAWRNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-17-11(16)9-2-8(3-10(12)4-9)5-15-7-13-6-14-15/h2-4,6-7H,5,12H2,1H3.
What are the key properties of methyl 3-amino-5-(1,2,4-triazol-1-ylmethyl)benzoate?
methyl 3-amino-5-(1,2,4-triazol-1-ylmethyl)benzoate has a molecular weight of 232.24 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-(1,2,4-triazol-1-ylmethyl)benzoate is sourced from PubChem (CID 59389676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).