5-amino-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1-benzofuran-2-carboxamide

C13H13N5O2 — CID 106281010

IUPAC5-amino-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1-benzofuran-2-carboxamide
SMILESCC(NC(=O)c1cc2cc(N)ccc2o1)c1ncn[nH]1
InChIInChI=1S/C13H13N5O2/c1-7(12-15-6-16-18-12)17-13(19)11-5-8-4-9(14)2-3-10(8)20-11/h2-7H,14H2,1H3,(H,17,19)(H,15,16,18)
InChIKeyXHBKSQSJPKXZTP-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.62
Rot. Bonds3

About 5-amino-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1-benzofuran-2-carboxamide

5-amino-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1-benzofuran-2-carboxamide (PubChem CID 106281010) has the molecular formula C13H13N5O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is 5-amino-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-amino-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1-benzofuran-2-carboxamide
PubChem CID106281010
Molecular FormulaC13H13N5O2
Molecular Weight271.28 g/mol
Exact Mass271.11
IUPAC Name5-amino-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1-benzofuran-2-carboxamide
SMILESCC(NC(=O)c1cc2cc(N)ccc2o1)c1ncn[nH]1
InChIInChI=1S/C13H13N5O2/c1-7(12-15-6-16-18-12)17-13(19)11-5-8-4-9(14)2-3-10(8)20-11/h2-7H,14H2,1H3,(H,17,19)(H,15,16,18)
InChIKeyXHBKSQSJPKXZTP-UHFFFAOYSA-N
XLogP1.62
TPSA109.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(5-amino-1-benzofuran-2-carbonyl)amino]propanoate
CID 61496788
5-amino-N-(2-methylpentan-3-yl)-1-benzofuran-2-carboxamide
CID 61469067
5-amino-N-(1-hydroxy-3-methylbutan-2-yl)-1-benzofuran-2-carboxamide
CID 79247714
5-amino-N-[1-(dimethylamino)propan-2-yl]-1-benzofuran-2-carboxamide
CID 82946153
5-amino-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-indole-3-carboxamide
CID 106281055
3-(3-aminophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 106281036
methyl 2-[(5-amino-1-benzofuran-2-carbonyl)amino]-3-methylbutanoate
CID 61092642
5-amino-N-[(2S)-2-hydroxypropyl]-1-benzofuran-2-carboxamide
CID 107211116
3-amino-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 106281052
5-amino-N-(3-methyl-2-propan-2-ylbutyl)-1-benzofuran-2-carboxamide
CID 102903170
5-amino-N-(2,3-dimethylbutyl)-1-benzofuran-2-carboxamide
CID 64571210
5-amino-N-tert-butyl-1-benzofuran-2-carboxamide
CID 61092383

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-amino-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1-benzofuran-2-carboxamide (CID 106281010) is 5-amino-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-amino-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-amino-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1-benzofuran-2-carboxamide is CC(NC(=O)c1cc2cc(N)ccc2o1)c1ncn[nH]1.
What is the InChIKey of 5-amino-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1-benzofuran-2-carboxamide?
The InChIKey is XHBKSQSJPKXZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2/c1-7(12-15-6-16-18-12)17-13(19)11-5-8-4-9(14)2-3-10(8)20-11/h2-7H,14H2,1H3,(H,17,19)(H,15,16,18).
What are the key properties of 5-amino-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1-benzofuran-2-carboxamide?
5-amino-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1-benzofuran-2-carboxamide has a molecular weight of 271.28 g/mol, XLogP of 1.62, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 106281010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).