4-cyclopropyl-3-[(2R)-2-(3-nitrophenyl)propyl]-1,2,4-triazole

C14H16N4O2 — CID 150471175

IUPAC4-cyclopropyl-3-[(2R)-2-(3-nitrophenyl)propyl]-1,2,4-triazole
SMILESC[C@H](Cc1nncn1C1CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H16N4O2/c1-10(11-3-2-4-13(8-11)18(19)20)7-14-16-15-9-17(14)12-5-6-12/h2-4,8-10,12H,5-7H2,1H3/t10-/m1/s1
InChIKeyHRVBFDRSZBBCQJ-SNVBAGLBSA-N
MW272.31 g/mol
LogP2.87
Rot. Bonds5

About 4-cyclopropyl-3-[(2R)-2-(3-nitrophenyl)propyl]-1,2,4-triazole

4-cyclopropyl-3-[(2R)-2-(3-nitrophenyl)propyl]-1,2,4-triazole (PubChem CID 150471175) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 4-cyclopropyl-3-[(2R)-2-(3-nitrophenyl)propyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-cyclopropyl-3-[(2R)-2-(3-nitrophenyl)propyl]-1,2,4-triazole
PubChem CID150471175
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name4-cyclopropyl-3-[(2R)-2-(3-nitrophenyl)propyl]-1,2,4-triazole
SMILESC[C@H](Cc1nncn1C1CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H16N4O2/c1-10(11-3-2-4-13(8-11)18(19)20)7-14-16-15-9-17(14)12-5-6-12/h2-4,8-10,12H,5-7H2,1H3/t10-/m1/s1
InChIKeyHRVBFDRSZBBCQJ-SNVBAGLBSA-N
XLogP2.87
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 52.87
H-Bond Donors ≤ 50
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

4-methyl-3-[2-(3-nitrophenyl)propyl]-1,2,4-triazole
CID 139350400
4-methyl-3-[2-(3-nitrophenyl)propyl]-1H-1,2,4-triazole-5-thione
CID 139350280
3-[cyclobutyl-(3-nitrophenyl)methyl]-4-methyl-1,2,4-triazole;ethane
CID 178119708
4-cyclopropyl-3-methyl-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole
CID 8959668
4-methyl-3-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole
CID 17422817
4-methyl-3-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole
CID 8977675
1-(1-cyclobutylethyl)-3-nitrobenzene
CID 170732279
N-(cyclopropylmethyl)-1-(3-nitrophenyl)ethanamine
CID 43200769
N-methyl-1-[1-(3-nitrophenyl)ethyl]piperidin-4-amine;hydrochloride
CID 119923683
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
3-(3-nitrophenyl)pentane-2,4-diol
CID 10376360
trichloro-[(1S)-1-(3-nitrophenyl)ethyl]silane
CID 10636842

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[(2R)-2-(3-nitrophenyl)propyl]-1,2,4-triazole?
The IUPAC name of 4-cyclopropyl-3-[(2R)-2-(3-nitrophenyl)propyl]-1,2,4-triazole (CID 150471175) is 4-cyclopropyl-3-[(2R)-2-(3-nitrophenyl)propyl]-1,2,4-triazole.
What is the SMILES notation for 4-cyclopropyl-3-[(2R)-2-(3-nitrophenyl)propyl]-1,2,4-triazole?
The canonical SMILES for 4-cyclopropyl-3-[(2R)-2-(3-nitrophenyl)propyl]-1,2,4-triazole is C[C@H](Cc1nncn1C1CC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-cyclopropyl-3-[(2R)-2-(3-nitrophenyl)propyl]-1,2,4-triazole?
The InChIKey is HRVBFDRSZBBCQJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-10(11-3-2-4-13(8-11)18(19)20)7-14-16-15-9-17(14)12-5-6-12/h2-4,8-10,12H,5-7H2,1H3/t10-/m1/s1.
What are the key properties of 4-cyclopropyl-3-[(2R)-2-(3-nitrophenyl)propyl]-1,2,4-triazole?
4-cyclopropyl-3-[(2R)-2-(3-nitrophenyl)propyl]-1,2,4-triazole has a molecular weight of 272.31 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[(2R)-2-(3-nitrophenyl)propyl]-1,2,4-triazole is sourced from PubChem (CID 150471175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).