trans-(1S,2S)-2-(3-fluorophenyl)-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide

C18H14FN5O3 — CID 167869470

IUPACtrans-(1S,2S)-2-(3-fluorophenyl)-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide
SMILESO=C(Nc1n[nH]c(-c2cccc([N+](=O)[O-])c2)n1)[C@H]1C[C@@H]1c1cccc(F)c1
InChIInChI=1S/C18H14FN5O3/c19-12-5-1-3-10(7-12)14-9-15(14)17(25)21-18-20-16(22-23-18)11-4-2-6-13(8-11)24(26)27/h1-8,14-15H,9H2,(H2,20,21,22,23,25)/t14-,15+/m1/s1
InChIKeyJFAXIPAGXOZAAX-CABCVRRESA-N
MW367.34 g/mol
LogP3.26
Rot. Bonds5

About trans-(1S,2S)-2-(3-fluorophenyl)-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide

trans-(1S,2S)-2-(3-fluorophenyl)-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide (PubChem CID 167869470) has the molecular formula C18H14FN5O3 and a molecular weight of 367.34 g/mol. Its IUPAC name is trans-(1S,2S)-2-(3-fluorophenyl)-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(3-fluorophenyl)-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide
PubChem CID167869470
Molecular FormulaC18H14FN5O3
Molecular Weight367.34 g/mol
Exact Mass367.11
IUPAC Nametrans-(1S,2S)-2-(3-fluorophenyl)-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide
SMILESO=C(Nc1n[nH]c(-c2cccc([N+](=O)[O-])c2)n1)[C@H]1C[C@@H]1c1cccc(F)c1
InChIInChI=1S/C18H14FN5O3/c19-12-5-1-3-10(7-12)14-9-15(14)17(25)21-18-20-16(22-23-18)11-4-2-6-13(8-11)24(26)27/h1-8,14-15H,9H2,(H2,20,21,22,23,25)/t14-,15+/m1/s1
InChIKeyJFAXIPAGXOZAAX-CABCVRRESA-N
XLogP3.26
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.34
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-fluorophenyl)-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]cyclobutane-1-carboxamide
CID 167989713
2-benzyl-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]cyclopentane-1-carboxamide
CID 167784360
trans-(1S,2S)-2-(3-fluorophenyl)-N-(2H-tetrazol-5-yl)cyclopropane-1-carboxamide
CID 95568794
cis-(1R,2S)-2-(3-fluorophenyl)-N-(2H-tetrazol-5-yl)cyclopropane-1-carboxamide
CID 95568796
trans-(1S,2S)-2-(3-fluorophenyl)-N-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 118736163
cis-(1R,2S)-2-(3-nitrophenyl)cyclopropane-1-carbohydrazide
CID 139349738
N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide
CID 167980068
1,5-dimethyl-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]pyrazole-4-carboxamide
CID 71919927
N-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 97011678
1-(3-nitrophenyl)-3-[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]urea
CID 27518401
trans-(1R,2R)-2-(3,5-dichlorophenyl)-N-(3-nitrophenyl)cyclopropane-1-carboxamide
CID 96564704
N-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-2-(3-nitrophenoxy)acetamide
CID 95179514

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(3-fluorophenyl)-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-(3-fluorophenyl)-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide (CID 167869470) is trans-(1S,2S)-2-(3-fluorophenyl)-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-(3-fluorophenyl)-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-(3-fluorophenyl)-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide is O=C(Nc1n[nH]c(-c2cccc([N+](=O)[O-])c2)n1)[C@H]1C[C@@H]1c1cccc(F)c1.
What is the InChIKey of trans-(1S,2S)-2-(3-fluorophenyl)-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide?
The InChIKey is JFAXIPAGXOZAAX-CABCVRRESA-N. The full InChI is InChI=1S/C18H14FN5O3/c19-12-5-1-3-10(7-12)14-9-15(14)17(25)21-18-20-16(22-23-18)11-4-2-6-13(8-11)24(26)27/h1-8,14-15H,9H2,(H2,20,21,22,23,25)/t14-,15+/m1/s1.
What are the key properties of trans-(1S,2S)-2-(3-fluorophenyl)-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide?
trans-(1S,2S)-2-(3-fluorophenyl)-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide has a molecular weight of 367.34 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(3-fluorophenyl)-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 167869470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).