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

C13H16N4O2 — CID 66487081

IUPAC3-(2-methylpropyl)-5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole
SMILESCC(C)Cc1n[nH]c(Cc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C13H16N4O2/c1-9(2)7-12-14-13(16-15-12)8-10-3-5-11(6-4-10)17(18)19/h3-6,9H,7-8H2,1-2H3,(H,14,15,16)
InChIKeyMOUWCXXPQDBPIO-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.50
Rot. Bonds5

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

3-(2-methylpropyl)-5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole (PubChem CID 66487081) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 3-(2-methylpropyl)-5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-methylpropyl)-5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole
PubChem CID66487081
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name3-(2-methylpropyl)-5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole
SMILESCC(C)Cc1n[nH]c(Cc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C13H16N4O2/c1-9(2)7-12-14-13(16-15-12)8-10-3-5-11(6-4-10)17(18)19/h3-6,9H,7-8H2,1-2H3,(H,14,15,16)
InChIKeyMOUWCXXPQDBPIO-UHFFFAOYSA-N
XLogP2.50
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.50
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'}

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Related Compounds

3-cyclopropyl-5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole
CID 66487223
3-[(4-nitrophenyl)methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 135489804
(S)-(4-fluorophenyl)-[5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine
CID 97287115
2,4-bis[(4-nitrophenyl)methyl]-6-propan-2-yl-1,3,5-triazine
CID 163509706
N-[[3-[2-(4-nitrophenyl)ethyl]-1H-1,2,4-triazol-5-yl]methyl]-N-propylpropan-1-amine
CID 163564060
3-[5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
CID 66487173
4-amino-N-[[3-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82568859
2-[(4-nitrophenyl)methyl]-1H-imidazole;hydrochloride
CID 131874324
2-methyl-5-[(4-nitrophenyl)methyl]-1H-imidazole
CID 90695997
4-(2-methylpropyl)-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione
CID 115391670
5-[(4-methylphenyl)methyl]-3-propyl-1H-1,2,4-triazole
CID 61337312
1-(2-bromo-3-methylpentyl)-4-nitrobenzene
CID 63017985

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole?
The IUPAC name of 3-(2-methylpropyl)-5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole (CID 66487081) is 3-(2-methylpropyl)-5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole.
What is the SMILES notation for 3-(2-methylpropyl)-5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole?
The canonical SMILES for 3-(2-methylpropyl)-5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole is CC(C)Cc1n[nH]c(Cc2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 3-(2-methylpropyl)-5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole?
The InChIKey is MOUWCXXPQDBPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-9(2)7-12-14-13(16-15-12)8-10-3-5-11(6-4-10)17(18)19/h3-6,9H,7-8H2,1-2H3,(H,14,15,16).
What are the key properties of 3-(2-methylpropyl)-5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole?
3-(2-methylpropyl)-5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole has a molecular weight of 260.30 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole is sourced from PubChem (CID 66487081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).