N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide

C21H18FN5O — CID 55813226

IUPACN-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide
SMILESO=C(Nc1ccc(-n2cncn2)c(F)c1)c1cccc2c3c([nH]c12)CCCC3
InChIInChI=1S/C21H18FN5O/c22-17-10-13(8-9-19(17)27-12-23-11-24-27)25-21(28)16-6-3-5-15-14-4-1-2-7-18(14)26-20(15)16/h3,5-6,8-12,26H,1-2,4,7H2,(H,25,28)
InChIKeyDOUGYZLILDEUSY-UHFFFAOYSA-N
MW375.41 g/mol
LogP4.02
Rot. Bonds3

About N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide

N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide (PubChem CID 55813226) has the molecular formula C21H18FN5O and a molecular weight of 375.41 g/mol. Its IUPAC name is N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide
PubChem CID55813226
Molecular FormulaC21H18FN5O
Molecular Weight375.41 g/mol
Exact Mass375.15
IUPAC NameN-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide
SMILESO=C(Nc1ccc(-n2cncn2)c(F)c1)c1cccc2c3c([nH]c12)CCCC3
InChIInChI=1S/C21H18FN5O/c22-17-10-13(8-9-19(17)27-12-23-11-24-27)25-21(28)16-6-3-5-15-14-4-1-2-7-18(14)26-20(15)16/h3,5-6,8-12,26H,1-2,4,7H2,(H,25,28)
InChIKeyDOUGYZLILDEUSY-UHFFFAOYSA-N
XLogP4.02
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide?
The IUPAC name of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide (CID 55813226) is N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide?
The canonical SMILES for N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide is O=C(Nc1ccc(-n2cncn2)c(F)c1)c1cccc2c3c([nH]c12)CCCC3.
What is the InChIKey of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide?
The InChIKey is DOUGYZLILDEUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O/c22-17-10-13(8-9-19(17)27-12-23-11-24-27)25-21(28)16-6-3-5-15-14-4-1-2-7-18(14)26-20(15)16/h3,5-6,8-12,26H,1-2,4,7H2,(H,25,28).
What are the key properties of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide?
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide has a molecular weight of 375.41 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide is sourced from PubChem (CID 55813226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).