ethyl 4-(1,2,4-triazol-4-ylcarbamoylamino)benzoate

C12H13N5O3 — CID 24819796

IUPACethyl 4-(1,2,4-triazol-4-ylcarbamoylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nn2cnnc2)cc1
InChIInChI=1S/C12H13N5O3/c1-2-20-11(18)9-3-5-10(6-4-9)15-12(19)16-17-7-13-14-8-17/h3-8H,2H2,1H3,(H2,15,16,19)
InChIKeyGYCKMDITTODYNC-UHFFFAOYSA-N
MW275.27 g/mol
LogP1.23
Rot. Bonds4

About ethyl 4-(1,2,4-triazol-4-ylcarbamoylamino)benzoate

ethyl 4-(1,2,4-triazol-4-ylcarbamoylamino)benzoate (PubChem CID 24819796) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is ethyl 4-(1,2,4-triazol-4-ylcarbamoylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(1,2,4-triazol-4-ylcarbamoylamino)benzoate
PubChem CID24819796
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Nameethyl 4-(1,2,4-triazol-4-ylcarbamoylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nn2cnnc2)cc1
InChIInChI=1S/C12H13N5O3/c1-2-20-11(18)9-3-5-10(6-4-9)15-12(19)16-17-7-13-14-8-17/h3-8H,2H2,1H3,(H2,15,16,19)
InChIKeyGYCKMDITTODYNC-UHFFFAOYSA-N
XLogP1.23
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-({5-[(3-methylbut-2-en-1-yl)sulfanyl]-4H-1,2,4-triazol-3-yl}amino)benzoate
CID 16755956
Ethyl 3-[[4-(tetrazol-1-yl)benzoyl]amino]benzoate
CID 2355810
butyl 4-({[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate
CID 660444
Benzoic acid, 4-[[(1,3,4-thiadiazol-2-ylamino)carbonyl]amino]-, ethyl ester
CID 323649
methyl 3-fluoro-4-(1H-1,2,4-triazol-1-yl)benzenecarboxylate
CID 3789519
Butyl 4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate
CID 2630185
Propan-2-yl 4-[[3-(tetrazol-1-yl)benzoyl]amino]benzoate
CID 9503432
methyl 4-(5-amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-ylamino)benzoate
CID 52941228
Ethyl 4-(2H-tetrazol-5-ylcarbamoylamino)benzoate
CID 4311746
Diethyl 4,4'-[1H-1,2,4-triazole-3,5-diylbis(carbamoylazanediyl)]dibenzoate
CID 326857
ethyl 4-{[3-(1H-tetrazol-1-yl)propanoyl]amino}benzoate
CID 5300444
4-[2-(4-Methyl-4H-[1,2,4]triazol-3-ylsulfanyl) acetylamino]benzoic acid, methyl ester
CID 855557

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,2,4-triazol-4-ylcarbamoylamino)benzoate?
The IUPAC name of ethyl 4-(1,2,4-triazol-4-ylcarbamoylamino)benzoate (CID 24819796) is ethyl 4-(1,2,4-triazol-4-ylcarbamoylamino)benzoate.
What is the SMILES notation for ethyl 4-(1,2,4-triazol-4-ylcarbamoylamino)benzoate?
The canonical SMILES for ethyl 4-(1,2,4-triazol-4-ylcarbamoylamino)benzoate is CCOC(=O)c1ccc(NC(=O)Nn2cnnc2)cc1.
What is the InChIKey of ethyl 4-(1,2,4-triazol-4-ylcarbamoylamino)benzoate?
The InChIKey is GYCKMDITTODYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3/c1-2-20-11(18)9-3-5-10(6-4-9)15-12(19)16-17-7-13-14-8-17/h3-8H,2H2,1H3,(H2,15,16,19).
What are the key properties of ethyl 4-(1,2,4-triazol-4-ylcarbamoylamino)benzoate?
ethyl 4-(1,2,4-triazol-4-ylcarbamoylamino)benzoate has a molecular weight of 275.27 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,2,4-triazol-4-ylcarbamoylamino)benzoate is sourced from PubChem (CID 24819796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).