1-[2-hydroxy-2-[(9-oxofluoren-2-yl)amino]ethyl]-1,2,4-triazole-3-carbonitrile

C18H13N5O2 — CID 146591601

IUPAC1-[2-hydroxy-2-[(9-oxofluoren-2-yl)amino]ethyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(CC(O)Nc2ccc3c(c2)C(=O)c2ccccc2-3)n1
InChIInChI=1S/C18H13N5O2/c19-8-16-20-10-23(22-16)9-17(24)21-11-5-6-13-12-3-1-2-4-14(12)18(25)15(13)7-11/h1-7,10,17,21,24H,9H2
InChIKeyNMIZRYXKHVMLNX-UHFFFAOYSA-N
MW331.34 g/mol
LogP1.79
Rot. Bonds4

About 1-[2-hydroxy-2-[(9-oxofluoren-2-yl)amino]ethyl]-1,2,4-triazole-3-carbonitrile

1-[2-hydroxy-2-[(9-oxofluoren-2-yl)amino]ethyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 146591601) has the molecular formula C18H13N5O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is 1-[2-hydroxy-2-[(9-oxofluoren-2-yl)amino]ethyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2-hydroxy-2-[(9-oxofluoren-2-yl)amino]ethyl]-1,2,4-triazole-3-carbonitrile
PubChem CID146591601
Molecular FormulaC18H13N5O2
Molecular Weight331.34 g/mol
Exact Mass331.11
IUPAC Name1-[2-hydroxy-2-[(9-oxofluoren-2-yl)amino]ethyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(CC(O)Nc2ccc3c(c2)C(=O)c2ccccc2-3)n1
InChIInChI=1S/C18H13N5O2/c19-8-16-20-10-23(22-16)9-17(24)21-11-5-6-13-12-3-1-2-4-14(12)18(25)15(13)7-11/h1-7,10,17,21,24H,9H2
InChIKeyNMIZRYXKHVMLNX-UHFFFAOYSA-N
XLogP1.79
TPSA103.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-2-[(9-oxofluoren-2-yl)amino]ethyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[2-hydroxy-2-[(9-oxofluoren-2-yl)amino]ethyl]-1,2,4-triazole-3-carbonitrile (CID 146591601) is 1-[2-hydroxy-2-[(9-oxofluoren-2-yl)amino]ethyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[2-hydroxy-2-[(9-oxofluoren-2-yl)amino]ethyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[2-hydroxy-2-[(9-oxofluoren-2-yl)amino]ethyl]-1,2,4-triazole-3-carbonitrile is N#Cc1ncn(CC(O)Nc2ccc3c(c2)C(=O)c2ccccc2-3)n1.
What is the InChIKey of 1-[2-hydroxy-2-[(9-oxofluoren-2-yl)amino]ethyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is NMIZRYXKHVMLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O2/c19-8-16-20-10-23(22-16)9-17(24)21-11-5-6-13-12-3-1-2-4-14(12)18(25)15(13)7-11/h1-7,10,17,21,24H,9H2.
What are the key properties of 1-[2-hydroxy-2-[(9-oxofluoren-2-yl)amino]ethyl]-1,2,4-triazole-3-carbonitrile?
1-[2-hydroxy-2-[(9-oxofluoren-2-yl)amino]ethyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 331.34 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-2-[(9-oxofluoren-2-yl)amino]ethyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 146591601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).