4-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)benzene-1,4-dicarboxamide

C12H13N5O3 — CID 104818136

IUPAC4-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)benzene-1,4-dicarboxamide
SMILESCCOc1n[nH]c(NC(=O)c2ccc(C(N)=O)cc2)n1
InChIInChI=1S/C12H13N5O3/c1-2-20-12-15-11(16-17-12)14-10(19)8-5-3-7(4-6-8)9(13)18/h3-6H,2H2,1H3,(H2,13,18)(H2,14,15,16,17,19)
InChIKeyKMSBBNWSYGNRRD-UHFFFAOYSA-N
MW275.27 g/mol
LogP0.55
Rot. Bonds5

About 4-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)benzene-1,4-dicarboxamide

4-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)benzene-1,4-dicarboxamide (PubChem CID 104818136) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is 4-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)benzene-1,4-dicarboxamide
PubChem CID104818136
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Name4-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)benzene-1,4-dicarboxamide
SMILESCCOc1n[nH]c(NC(=O)c2ccc(C(N)=O)cc2)n1
InChIInChI=1S/C12H13N5O3/c1-2-20-12-15-11(16-17-12)14-10(19)8-5-3-7(4-6-8)9(13)18/h3-6H,2H2,1H3,(H2,13,18)(H2,14,15,16,17,19)
InChIKeyKMSBBNWSYGNRRD-UHFFFAOYSA-N
XLogP0.55
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(difluoromethyl)-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4-fluorobenzamide
CID 138024221
3-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)benzamide
CID 104817083
6-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)pyridazine-3-carboxamide
CID 114037244
N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-1,3-benzothiazole-6-carboxamide
CID 104817590
N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-1,2,5-thiadiazole-3-carboxamide
CID 104817809
N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-methylbenzamide
CID 104818159
3,5-dichloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4-methoxybenzamide
CID 104817447
N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-5-iodothiophene-3-carboxamide
CID 104818342
N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2,3,4-trifluorobenzamide
CID 104818343
2,3-dichloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)benzamide
CID 104817090
N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-5-methylpyrazine-2-carboxamide
CID 113456534
2-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-methylbenzamide
CID 104818354

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)benzene-1,4-dicarboxamide?
The IUPAC name of 4-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)benzene-1,4-dicarboxamide (CID 104818136) is 4-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)benzene-1,4-dicarboxamide.
What is the SMILES notation for 4-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)benzene-1,4-dicarboxamide?
The canonical SMILES for 4-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)benzene-1,4-dicarboxamide is CCOc1n[nH]c(NC(=O)c2ccc(C(N)=O)cc2)n1.
What is the InChIKey of 4-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)benzene-1,4-dicarboxamide?
The InChIKey is KMSBBNWSYGNRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3/c1-2-20-12-15-11(16-17-12)14-10(19)8-5-3-7(4-6-8)9(13)18/h3-6H,2H2,1H3,(H2,13,18)(H2,14,15,16,17,19).
What are the key properties of 4-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)benzene-1,4-dicarboxamide?
4-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)benzene-1,4-dicarboxamide has a molecular weight of 275.27 g/mol, XLogP of 0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)benzene-1,4-dicarboxamide is sourced from PubChem (CID 104818136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).