ethyl 3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoate

C11H13N5O2 — CID 52944440

IUPACethyl 3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2n[nH]c(N)n2)c1
InChIInChI=1S/C11H13N5O2/c1-2-18-9(17)7-4-3-5-8(6-7)13-11-14-10(12)15-16-11/h3-6H,2H2,1H3,(H4,12,13,14,15,16)
InChIKeyNAKYEOBMRWOIRI-UHFFFAOYSA-N
MW247.26 g/mol
LogP1.31
Rot. Bonds4

About ethyl 3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoate

ethyl 3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoate (PubChem CID 52944440) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is ethyl 3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoate
PubChem CID52944440
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC Nameethyl 3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2n[nH]c(N)n2)c1
InChIInChI=1S/C11H13N5O2/c1-2-18-9(17)7-4-3-5-8(6-7)13-11-14-10(12)15-16-11/h3-6H,2H2,1H3,(H4,12,13,14,15,16)
InChIKeyNAKYEOBMRWOIRI-UHFFFAOYSA-N
XLogP1.31
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 51.31
H-Bond Donors ≤ 53
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 4-(1,2,4-triazol-4-ylcarbamoylamino)benzoate
CID 24819796
ethyl 3-(5-amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-ylamino)benzoate
CID 52944839
Diethyl 4,4'-[1H-1,2,4-triazole-3,5-diylbis(carbamoylazanediyl)]dibenzoate
CID 326857
ethyl 3-(5-amino-1-(2-fluorobenzoyl)-1H-1,2,4-triazol-3-ylamino)benzoate
CID 52943672
ethyl 3-(5-amino-1-benzoyl-1H-1,2,4-triazol-3-ylamino)benzoate
CID 52944095
ethyl 3-(5-amino-1-(4-(trifluoromethyl)benzoyl)-1H-1,2,4-triazol-3-ylamino)benzoate
CID 52944096
ethyl 3-(3-amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-5-ylamino)benzoate
CID 52947328
ethyl 3-(5-amino-1-(4-(dimethylamino)benzoyl)-1H-1,2,4-triazol-3-ylamino)benzoate
CID 52950144
Methyl 3-[(1-benzyltetrazol-5-yl)amino]benzoate
CID 168289614
Ethyl 3-(1,3,4-triazol-1-yl)benzoate
CID 19744589
methyl 3-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-4-fluorobenzoate
CID 62806506

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoate?
The IUPAC name of ethyl 3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoate (CID 52944440) is ethyl 3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoate.
What is the SMILES notation for ethyl 3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoate?
The canonical SMILES for ethyl 3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoate is CCOC(=O)c1cccc(Nc2n[nH]c(N)n2)c1.
What is the InChIKey of ethyl 3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoate?
The InChIKey is NAKYEOBMRWOIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c1-2-18-9(17)7-4-3-5-8(6-7)13-11-14-10(12)15-16-11/h3-6H,2H2,1H3,(H4,12,13,14,15,16).
What are the key properties of ethyl 3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoate?
ethyl 3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoate has a molecular weight of 247.26 g/mol, XLogP of 1.31, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoate is sourced from PubChem (CID 52944440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).