N-(1H-1,2,4-triazol-5-yl)-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide

C14H12N6O — CID 71827942

IUPACN-(1H-1,2,4-triazol-5-yl)-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
SMILESO=C(Nc1ncn[nH]1)c1[nH]nc2c1CCc1ccccc1-2
InChIInChI=1S/C14H12N6O/c21-13(17-14-15-7-16-20-14)12-10-6-5-8-3-1-2-4-9(8)11(10)18-19-12/h1-4,7H,5-6H2,(H,18,19)(H2,15,16,17,20,21)
InChIKeyXPSDGLHEIHQZQL-UHFFFAOYSA-N
MW280.29 g/mol
LogP1.55
Rot. Bonds2

About N-(1H-1,2,4-triazol-5-yl)-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide

N-(1H-1,2,4-triazol-5-yl)-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide (PubChem CID 71827942) has the molecular formula C14H12N6O and a molecular weight of 280.29 g/mol. Its IUPAC name is N-(1H-1,2,4-triazol-5-yl)-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide.

Molecular Properties

Compound NameN-(1H-1,2,4-triazol-5-yl)-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
PubChem CID71827942
Molecular FormulaC14H12N6O
Molecular Weight280.29 g/mol
Exact Mass280.11
IUPAC NameN-(1H-1,2,4-triazol-5-yl)-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
SMILESO=C(Nc1ncn[nH]1)c1[nH]nc2c1CCc1ccccc1-2
InChIInChI=1S/C14H12N6O/c21-13(17-14-15-7-16-20-14)12-10-6-5-8-3-1-2-4-9(8)11(10)18-19-12/h1-4,7H,5-6H2,(H,18,19)(H2,15,16,17,20,21)
InChIKeyXPSDGLHEIHQZQL-UHFFFAOYSA-N
XLogP1.55
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1H-1,2,4-triazol-5-yl)-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
The IUPAC name of N-(1H-1,2,4-triazol-5-yl)-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide (CID 71827942) is N-(1H-1,2,4-triazol-5-yl)-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide.
What is the SMILES notation for N-(1H-1,2,4-triazol-5-yl)-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
The canonical SMILES for N-(1H-1,2,4-triazol-5-yl)-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide is O=C(Nc1ncn[nH]1)c1[nH]nc2c1CCc1ccccc1-2.
What is the InChIKey of N-(1H-1,2,4-triazol-5-yl)-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
The InChIKey is XPSDGLHEIHQZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O/c21-13(17-14-15-7-16-20-14)12-10-6-5-8-3-1-2-4-9(8)11(10)18-19-12/h1-4,7H,5-6H2,(H,18,19)(H2,15,16,17,20,21).
What are the key properties of N-(1H-1,2,4-triazol-5-yl)-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide?
N-(1H-1,2,4-triazol-5-yl)-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide has a molecular weight of 280.29 g/mol, XLogP of 1.55, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-1,2,4-triazol-5-yl)-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide is sourced from PubChem (CID 71827942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).