N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichlorophenyl)-1,2,4-triazole-3-carboxamide

C16H14Cl2N6O — CID 162690640

IUPACN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichlorophenyl)-1,2,4-triazole-3-carboxamide
SMILESN#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)c1ncn(-c3cc(Cl)cc(Cl)c3)n1)C2
InChIInChI=1S/C16H14Cl2N6O/c17-9-3-10(18)5-12(4-9)24-8-20-15(22-24)16(25)21-13-6-11-1-2-14(13)23(11)7-19/h3-5,8,11,13-14H,1-2,6H2,(H,21,25)/t11-,13+,14+/m0/s1
InChIKeyNZMKUUKVKRZGOO-IACUBPJLSA-N
MW377.24 g/mol
LogP2.39
Rot. Bonds3

About N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichlorophenyl)-1,2,4-triazole-3-carboxamide

N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichlorophenyl)-1,2,4-triazole-3-carboxamide (PubChem CID 162690640) has the molecular formula C16H14Cl2N6O and a molecular weight of 377.24 g/mol. Its IUPAC name is N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichlorophenyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichlorophenyl)-1,2,4-triazole-3-carboxamide
PubChem CID162690640
Molecular FormulaC16H14Cl2N6O
Molecular Weight377.24 g/mol
Exact Mass376.06
IUPAC NameN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichlorophenyl)-1,2,4-triazole-3-carboxamide
SMILESN#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)c1ncn(-c3cc(Cl)cc(Cl)c3)n1)C2
InChIInChI=1S/C16H14Cl2N6O/c17-9-3-10(18)5-12(4-9)24-8-20-15(22-24)16(25)21-13-6-11-1-2-14(13)23(11)7-19/h3-5,8,11,13-14H,1-2,6H2,(H,21,25)/t11-,13+,14+/m0/s1
InChIKeyNZMKUUKVKRZGOO-IACUBPJLSA-N
XLogP2.39
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichlorophenyl)-1,2,4-triazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichlorophenyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichlorophenyl)-1,2,4-triazole-3-carboxamide (CID 162690640) is N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichlorophenyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichlorophenyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichlorophenyl)-1,2,4-triazole-3-carboxamide is N#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)c1ncn(-c3cc(Cl)cc(Cl)c3)n1)C2.
What is the InChIKey of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichlorophenyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is NZMKUUKVKRZGOO-IACUBPJLSA-N. The full InChI is InChI=1S/C16H14Cl2N6O/c17-9-3-10(18)5-12(4-9)24-8-20-15(22-24)16(25)21-13-6-11-1-2-14(13)23(11)7-19/h3-5,8,11,13-14H,1-2,6H2,(H,21,25)/t11-,13+,14+/m0/s1.
What are the key properties of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichlorophenyl)-1,2,4-triazole-3-carboxamide?
N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichlorophenyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 377.24 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichlorophenyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 162690640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).