ethyl 4-(2H-triazol-4-ylmethylcarbamoylamino)benzoate

C13H15N5O3 — CID 135223447

IUPACethyl 4-(2H-triazol-4-ylmethylcarbamoylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NCc2cn[nH]n2)cc1
InChIInChI=1S/C13H15N5O3/c1-2-21-12(19)9-3-5-10(6-4-9)16-13(20)14-7-11-8-15-18-17-11/h3-6,8H,2,7H2,1H3,(H2,14,16,20)(H,15,17,18)
InChIKeyBSQYMYJUZLPDDM-UHFFFAOYSA-N
MW289.30 g/mol
LogP1.30
Rot. Bonds5

About ethyl 4-(2H-triazol-4-ylmethylcarbamoylamino)benzoate

ethyl 4-(2H-triazol-4-ylmethylcarbamoylamino)benzoate (PubChem CID 135223447) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is ethyl 4-(2H-triazol-4-ylmethylcarbamoylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(2H-triazol-4-ylmethylcarbamoylamino)benzoate
PubChem CID135223447
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC Nameethyl 4-(2H-triazol-4-ylmethylcarbamoylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NCc2cn[nH]n2)cc1
InChIInChI=1S/C13H15N5O3/c1-2-21-12(19)9-3-5-10(6-4-9)16-13(20)14-7-11-8-15-18-17-11/h3-6,8H,2,7H2,1H3,(H2,14,16,20)(H,15,17,18)
InChIKeyBSQYMYJUZLPDDM-UHFFFAOYSA-N
XLogP1.30
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[({[2-(1H-imidazol-4-yl)ethyl]amino}carbonyl)amino]benzoate
CID 6460733
ethyl 4-({[(1,3,5-trimethyl-1H-pyrazol-4-yl)amino]carbonyl}amino)benzoate
CID 972049
ethyl 4-[({[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}carbonyl)amino]benzoate
CID 16193480
ethyl 4-(1H-pyrazol-4-ylmethylcarbamoylamino)benzoate
CID 135222907
Ethyl 4-[(4-pyrazol-1-ylphenyl)methylcarbamoylamino]benzoate
CID 51116434
Methyl 4-[4-[[[3-(chloromethyl)phenyl]carbamoylamino]methyl]triazol-1-yl]benzoate
CID 71615286
Methyl 4-[4-[4-(4-methylanilino)-4-oxobutyl]triazol-1-yl]benzoate
CID 168283498
Ethyl 4-(pyridazin-4-ylmethylcarbamoylamino)benzoate
CID 135222697
ethyl 4-(1H-pyrazol-5-ylmethylcarbamoylamino)benzoate
CID 135223408
ethyl 4-[({[(1-ethyl-1H-pyrazol-3-yl)methyl]amino}carbonyl)amino]benzoate
CID 971212
methyl 4-(4,5,6,7-tetrahydro-1H-indazol-5-ylcarbamoylamino)benzoate
CID 71847361
Methyl 4-[4-[3-[(4-methylbenzoyl)amino]propyl]triazol-1-yl]benzoate
CID 156597768

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2H-triazol-4-ylmethylcarbamoylamino)benzoate?
The IUPAC name of ethyl 4-(2H-triazol-4-ylmethylcarbamoylamino)benzoate (CID 135223447) is ethyl 4-(2H-triazol-4-ylmethylcarbamoylamino)benzoate.
What is the SMILES notation for ethyl 4-(2H-triazol-4-ylmethylcarbamoylamino)benzoate?
The canonical SMILES for ethyl 4-(2H-triazol-4-ylmethylcarbamoylamino)benzoate is CCOC(=O)c1ccc(NC(=O)NCc2cn[nH]n2)cc1.
What is the InChIKey of ethyl 4-(2H-triazol-4-ylmethylcarbamoylamino)benzoate?
The InChIKey is BSQYMYJUZLPDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-2-21-12(19)9-3-5-10(6-4-9)16-13(20)14-7-11-8-15-18-17-11/h3-6,8H,2,7H2,1H3,(H2,14,16,20)(H,15,17,18).
What are the key properties of ethyl 4-(2H-triazol-4-ylmethylcarbamoylamino)benzoate?
ethyl 4-(2H-triazol-4-ylmethylcarbamoylamino)benzoate has a molecular weight of 289.30 g/mol, XLogP of 1.30, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2H-triazol-4-ylmethylcarbamoylamino)benzoate is sourced from PubChem (CID 135223447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).