3-(3-nitro-5-phenylphenyl)-5-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazole

C18H15N7O2 — CID 126610122

IUPAC3-(3-nitro-5-phenylphenyl)-5-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1cc(-c2ccccc2)cc(-c2n[nH]c(CCc3ncn[nH]3)n2)c1
InChIInChI=1S/C18H15N7O2/c26-25(27)15-9-13(12-4-2-1-3-5-12)8-14(10-15)18-21-17(23-24-18)7-6-16-19-11-20-22-16/h1-5,8-11H,6-7H2,(H,19,20,22)(H,21,23,24)
InChIKeyJOOKPJUPXGPCOM-UHFFFAOYSA-N
MW361.37 g/mol
LogP2.95
Rot. Bonds6

About 3-(3-nitro-5-phenylphenyl)-5-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazole

3-(3-nitro-5-phenylphenyl)-5-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazole (PubChem CID 126610122) has the molecular formula C18H15N7O2 and a molecular weight of 361.37 g/mol. Its IUPAC name is 3-(3-nitro-5-phenylphenyl)-5-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-nitro-5-phenylphenyl)-5-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazole
PubChem CID126610122
Molecular FormulaC18H15N7O2
Molecular Weight361.37 g/mol
Exact Mass361.13
IUPAC Name3-(3-nitro-5-phenylphenyl)-5-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1cc(-c2ccccc2)cc(-c2n[nH]c(CCc3ncn[nH]3)n2)c1
InChIInChI=1S/C18H15N7O2/c26-25(27)15-9-13(12-4-2-1-3-5-12)8-14(10-15)18-21-17(23-24-18)7-6-16-19-11-20-22-16/h1-5,8-11H,6-7H2,(H,19,20,22)(H,21,23,24)
InChIKeyJOOKPJUPXGPCOM-UHFFFAOYSA-N
XLogP2.95
TPSA126.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3,5-dinitrophenyl)-5-phenyl-1H-1,2,4-triazole
CID 3089181
5-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine
CID 82569318
5-[(4-nitrophenoxy)methyl]-3-(3-nitrophenyl)-1H-1,2,4-triazole
CID 53264626
5-[(4-bromophenoxy)methyl]-3-(3-nitrophenyl)-1H-1,2,4-triazole
CID 43826594
5-(chloromethyl)-3-(4-nitrophenyl)-1H-1,2,4-triazole
CID 79600549
3-(4-chlorophenyl)-5-[(3-nitrophenoxy)methyl]-1H-1,2,4-triazole
CID 66487064
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1H-1,2,4-triazole
CID 53264632
3-[5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
CID 66487173
2-methyl-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline
CID 64532051
4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine
CID 64530676
4-(4-nitrophenyl)-2,6-diphenylpyridine
CID 631783

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitro-5-phenylphenyl)-5-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazole?
The IUPAC name of 3-(3-nitro-5-phenylphenyl)-5-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazole (CID 126610122) is 3-(3-nitro-5-phenylphenyl)-5-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazole.
What is the SMILES notation for 3-(3-nitro-5-phenylphenyl)-5-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazole?
The canonical SMILES for 3-(3-nitro-5-phenylphenyl)-5-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazole is O=[N+]([O-])c1cc(-c2ccccc2)cc(-c2n[nH]c(CCc3ncn[nH]3)n2)c1.
What is the InChIKey of 3-(3-nitro-5-phenylphenyl)-5-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazole?
The InChIKey is JOOKPJUPXGPCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N7O2/c26-25(27)15-9-13(12-4-2-1-3-5-12)8-14(10-15)18-21-17(23-24-18)7-6-16-19-11-20-22-16/h1-5,8-11H,6-7H2,(H,19,20,22)(H,21,23,24).
What are the key properties of 3-(3-nitro-5-phenylphenyl)-5-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazole?
3-(3-nitro-5-phenylphenyl)-5-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazole has a molecular weight of 361.37 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitro-5-phenylphenyl)-5-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazole is sourced from PubChem (CID 126610122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).