3-cyclopropyl-5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole

C12H12N4O2 — CID 66487223

IUPAC3-cyclopropyl-5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1ccc(Cc2nc(C3CC3)n[nH]2)cc1
InChIInChI=1S/C12H12N4O2/c17-16(18)10-5-1-8(2-6-10)7-11-13-12(15-14-11)9-3-4-9/h1-2,5-6,9H,3-4,7H2,(H,13,14,15)
InChIKeyVRRJFRPHWPWXGC-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.18
Rot. Bonds4

About 3-cyclopropyl-5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole

3-cyclopropyl-5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole (PubChem CID 66487223) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is 3-cyclopropyl-5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclopropyl-5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole
PubChem CID66487223
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Name3-cyclopropyl-5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1ccc(Cc2nc(C3CC3)n[nH]2)cc1
InChIInChI=1S/C12H12N4O2/c17-16(18)10-5-1-8(2-6-10)7-11-13-12(15-14-11)9-3-4-9/h1-2,5-6,9H,3-4,7H2,(H,13,14,15)
InChIKeyVRRJFRPHWPWXGC-UHFFFAOYSA-N
XLogP2.18
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-cyclopropyl-5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole with MolForge

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

Launch Full Analysis

Related Compounds

5-[(4-bromophenyl)methyl]-3-cyclopentyl-1H-1,2,4-triazole
CID 61338319
3-(2-methylpropyl)-5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole
CID 66487081
4-[(3-cyclopentyl-1H-1,2,4-triazol-5-yl)methyl]pyridine
CID 61338891
3-[(4-nitrophenyl)methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 135489804
4-[5-[(4-tert-butylphenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidine
CID 82568364
4-[5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]piperidine
CID 82568363
(S)-(4-fluorophenyl)-[5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine
CID 97287115
3-[5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
CID 66487173
3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2H-indazole
CID 50972633
3-cyclopropyl-5-(2-phenylethyl)-1H-1,2,4-triazole
CID 61338115
2-[(4-nitrophenyl)methyl]-1H-imidazole;hydrochloride
CID 131874324
4-(5-benzyl-1H-1,2,4-triazol-3-yl)-1-(2-methylpropyl)piperidine
CID 174588681

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole?
The IUPAC name of 3-cyclopropyl-5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole (CID 66487223) is 3-cyclopropyl-5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole.
What is the SMILES notation for 3-cyclopropyl-5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole?
The canonical SMILES for 3-cyclopropyl-5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole is O=[N+]([O-])c1ccc(Cc2nc(C3CC3)n[nH]2)cc1.
What is the InChIKey of 3-cyclopropyl-5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole?
The InChIKey is VRRJFRPHWPWXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2/c17-16(18)10-5-1-8(2-6-10)7-11-13-12(15-14-11)9-3-4-9/h1-2,5-6,9H,3-4,7H2,(H,13,14,15).
What are the key properties of 3-cyclopropyl-5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole?
3-cyclopropyl-5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole has a molecular weight of 244.25 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole is sourced from PubChem (CID 66487223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).