4-(4-methylphenyl)-3,5-bis(3-nitrophenyl)-1,2,4-triazole

C21H15N5O4 — CID 135062809

IUPAC4-(4-methylphenyl)-3,5-bis(3-nitrophenyl)-1,2,4-triazole
SMILESCc1ccc(-n2c(-c3cccc([N+](=O)[O-])c3)nnc2-c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H15N5O4/c1-14-8-10-17(11-9-14)24-20(15-4-2-6-18(12-15)25(27)28)22-23-21(24)16-5-3-7-19(13-16)26(29)30/h2-13H,1H3
InChIKeyCJGNSACAFUDYOL-UHFFFAOYSA-N
MW401.38 g/mol
LogP4.73
Rot. Bonds5

About 4-(4-methylphenyl)-3,5-bis(3-nitrophenyl)-1,2,4-triazole

4-(4-methylphenyl)-3,5-bis(3-nitrophenyl)-1,2,4-triazole (PubChem CID 135062809) has the molecular formula C21H15N5O4 and a molecular weight of 401.38 g/mol. Its IUPAC name is 4-(4-methylphenyl)-3,5-bis(3-nitrophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-(4-methylphenyl)-3,5-bis(3-nitrophenyl)-1,2,4-triazole
PubChem CID135062809
Molecular FormulaC21H15N5O4
Molecular Weight401.38 g/mol
Exact Mass401.11
IUPAC Name4-(4-methylphenyl)-3,5-bis(3-nitrophenyl)-1,2,4-triazole
SMILESCc1ccc(-n2c(-c3cccc([N+](=O)[O-])c3)nnc2-c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H15N5O4/c1-14-8-10-17(11-9-14)24-20(15-4-2-6-18(12-15)25(27)28)22-23-21(24)16-5-3-7-19(13-16)26(29)30/h2-13H,1H3
InChIKeyCJGNSACAFUDYOL-UHFFFAOYSA-N
XLogP4.73
TPSA116.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-(4-methylphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 785031
N-(4-methylphenyl)-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 21371296
3-[4-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]phenyl]-4,5-diphenyl-1,2,4-triazole;3-(4-methylphenyl)-5-[3-[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-4-phenyl-1,2,4-triazole
CID 91109900
1-methyl-3-nitrobenzene
CID 7422
3-(3-methoxyphenyl)-4-(4-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 4212565
4-(4-methoxyphenyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione
CID 1157490
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 4201527
2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 21371259
azane;1-methyl-3-nitrobenzene
CID 174504430
1-methyl-3-nitrobenzene chloride
CID 20509973
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
(3aR,6aS)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7509906

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-3,5-bis(3-nitrophenyl)-1,2,4-triazole?
The IUPAC name of 4-(4-methylphenyl)-3,5-bis(3-nitrophenyl)-1,2,4-triazole (CID 135062809) is 4-(4-methylphenyl)-3,5-bis(3-nitrophenyl)-1,2,4-triazole.
What is the SMILES notation for 4-(4-methylphenyl)-3,5-bis(3-nitrophenyl)-1,2,4-triazole?
The canonical SMILES for 4-(4-methylphenyl)-3,5-bis(3-nitrophenyl)-1,2,4-triazole is Cc1ccc(-n2c(-c3cccc([N+](=O)[O-])c3)nnc2-c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-(4-methylphenyl)-3,5-bis(3-nitrophenyl)-1,2,4-triazole?
The InChIKey is CJGNSACAFUDYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O4/c1-14-8-10-17(11-9-14)24-20(15-4-2-6-18(12-15)25(27)28)22-23-21(24)16-5-3-7-19(13-16)26(29)30/h2-13H,1H3.
What are the key properties of 4-(4-methylphenyl)-3,5-bis(3-nitrophenyl)-1,2,4-triazole?
4-(4-methylphenyl)-3,5-bis(3-nitrophenyl)-1,2,4-triazole has a molecular weight of 401.38 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-3,5-bis(3-nitrophenyl)-1,2,4-triazole is sourced from PubChem (CID 135062809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).