methyl 4-amino-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]benzoate

C14H18N4O3 — CID 106955064

IUPACmethyl 4-amino-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]benzoate
SMILESCCCn1ncnc1COc1cc(N)ccc1C(=O)OC
InChIInChI=1S/C14H18N4O3/c1-3-6-18-13(16-9-17-18)8-21-12-7-10(15)4-5-11(12)14(19)20-2/h4-5,7,9H,3,6,8,15H2,1-2H3
InChIKeyBAFRVEGSLBCPTI-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.64
Rot. Bonds6

About methyl 4-amino-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]benzoate

methyl 4-amino-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]benzoate (PubChem CID 106955064) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is methyl 4-amino-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]benzoate
PubChem CID106955064
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Namemethyl 4-amino-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]benzoate
SMILESCCCn1ncnc1COc1cc(N)ccc1C(=O)OC
InChIInChI=1S/C14H18N4O3/c1-3-6-18-13(16-9-17-18)8-21-12-7-10(15)4-5-11(12)14(19)20-2/h4-5,7,9H,3,6,8,15H2,1-2H3
InChIKeyBAFRVEGSLBCPTI-UHFFFAOYSA-N
XLogP1.64
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.64
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

methyl 4-amino-2-(pyridin-4-ylmethoxy)benzoate
CID 106955044
methyl 4-amino-2-[(4-methylphenyl)methoxy]benzoate
CID 106955007
methyl 4-amino-2-[2-(2-methylpyrazol-3-yl)ethoxy]benzoate
CID 106955136
ethyl N-[4-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]carbamate
CID 122155317
3-amino-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]benzamide
CID 107873570
methyl 4-amino-2-[(3-methyl-2-pyridinyl)methoxy]benzoate
CID 106955000
5-amino-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzamide
CID 106956246
methyl 4-amino-2-[(6-methoxy-2-pyridinyl)methoxy]benzoate
CID 106955195
methyl 4-amino-2-[2-(methylamino)-2-oxoethoxy]benzoate
CID 106955114
methyl 4-amino-2-[2-(diethylamino)-2-oxoethoxy]benzoate
CID 106954939
methyl 4-amino-2-[(3-methoxyphenyl)methoxy]benzoate
CID 106954943
methyl 4-amino-2-(3,3-dimethylbutoxy)benzoate
CID 106955056

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]benzoate?
The IUPAC name of methyl 4-amino-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]benzoate (CID 106955064) is methyl 4-amino-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]benzoate.
What is the SMILES notation for methyl 4-amino-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]benzoate?
The canonical SMILES for methyl 4-amino-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]benzoate is CCCn1ncnc1COc1cc(N)ccc1C(=O)OC.
What is the InChIKey of methyl 4-amino-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]benzoate?
The InChIKey is BAFRVEGSLBCPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-3-6-18-13(16-9-17-18)8-21-12-7-10(15)4-5-11(12)14(19)20-2/h4-5,7,9H,3,6,8,15H2,1-2H3.
What are the key properties of methyl 4-amino-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]benzoate?
methyl 4-amino-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]benzoate has a molecular weight of 290.32 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]benzoate is sourced from PubChem (CID 106955064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).