ethyl 2-(propan-2-ylamino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate

C14H17N5O2 — CID 82564056

IUPACethyl 2-(propan-2-ylamino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc1nc(NC(C)C)[nH]n12
InChIInChI=1S/C14H17N5O2/c1-4-21-12(20)9-5-6-11-10(7-9)16-14-17-13(15-8(2)3)18-19(11)14/h5-8H,4H2,1-3H3,(H2,15,16,17,18)
InChIKeyDEHZYRZZLQZDHR-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.21
Rot. Bonds4

About ethyl 2-(propan-2-ylamino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate

ethyl 2-(propan-2-ylamino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate (PubChem CID 82564056) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is ethyl 2-(propan-2-ylamino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(propan-2-ylamino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate
PubChem CID82564056
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Nameethyl 2-(propan-2-ylamino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc1nc(NC(C)C)[nH]n12
InChIInChI=1S/C14H17N5O2/c1-4-21-12(20)9-5-6-11-10(7-9)16-14-17-13(15-8(2)3)18-19(11)14/h5-8H,4H2,1-3H3,(H2,15,16,17,18)
InChIKeyDEHZYRZZLQZDHR-UHFFFAOYSA-N
XLogP2.21
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(4-acetamidoanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate
CID 82564040
ethyl 2-(5-chloro-2-methylanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate
CID 82564033
ethyl 2-(3-chloro-4-fluoroanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate
CID 82564034
6-methyl-N-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-amine
CID 82563604
ethyl 2-[(6-methyl-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-yl)amino]acetate
CID 82563616
ethyl 2-[(6-bromo-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-yl)amino]acetate
CID 82564241
ethyl 2-[(6-cyano-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-yl)amino]acetate
CID 82564184
2-[(4-fluorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylic acid
CID 82563998
ethyl 2-amino-1-propan-2-ylsulfonylbenzimidazole-5-carboxylate
CID 12837956
2-[4-(trifluoromethyl)anilino]-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylic acid
CID 82563979
ethyl 2-(2,2-diphenylethyl)-1-ethylbenzimidazole-5-carboxylate
CID 7996375
2-[(6-ethoxycarbonyl-1H-benzimidazol-2-yl)amino]propanoic acid
CID 82563190

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(propan-2-ylamino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate?
The IUPAC name of ethyl 2-(propan-2-ylamino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate (CID 82564056) is ethyl 2-(propan-2-ylamino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate.
What is the SMILES notation for ethyl 2-(propan-2-ylamino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate?
The canonical SMILES for ethyl 2-(propan-2-ylamino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate is CCOC(=O)c1ccc2c(c1)nc1nc(NC(C)C)[nH]n12.
What is the InChIKey of ethyl 2-(propan-2-ylamino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate?
The InChIKey is DEHZYRZZLQZDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2/c1-4-21-12(20)9-5-6-11-10(7-9)16-14-17-13(15-8(2)3)18-19(11)14/h5-8H,4H2,1-3H3,(H2,15,16,17,18).
What are the key properties of ethyl 2-(propan-2-ylamino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate?
ethyl 2-(propan-2-ylamino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate has a molecular weight of 287.32 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(propan-2-ylamino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylate is sourced from PubChem (CID 82564056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).