N-[4-(4-cyanophenyl)phenyl]-3-(3-nitro-1,2,4-triazol-1-yl)propanamide

C18H14N6O3 — CID 162673839

IUPACN-[4-(4-cyanophenyl)phenyl]-3-(3-nitro-1,2,4-triazol-1-yl)propanamide
SMILESN#Cc1ccc(-c2ccc(NC(=O)CCn3cnc([N+](=O)[O-])n3)cc2)cc1
InChIInChI=1S/C18H14N6O3/c19-11-13-1-3-14(4-2-13)15-5-7-16(8-6-15)21-17(25)9-10-23-12-20-18(22-23)24(26)27/h1-8,12H,9-10H2,(H,21,25)
InChIKeyNBENLMYEFZJIAJ-UHFFFAOYSA-N
MW362.35 g/mol
LogP2.75
Rot. Bonds6

About N-[4-(4-cyanophenyl)phenyl]-3-(3-nitro-1,2,4-triazol-1-yl)propanamide

N-[4-(4-cyanophenyl)phenyl]-3-(3-nitro-1,2,4-triazol-1-yl)propanamide (PubChem CID 162673839) has the molecular formula C18H14N6O3 and a molecular weight of 362.35 g/mol. Its IUPAC name is N-[4-(4-cyanophenyl)phenyl]-3-(3-nitro-1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[4-(4-cyanophenyl)phenyl]-3-(3-nitro-1,2,4-triazol-1-yl)propanamide
PubChem CID162673839
Molecular FormulaC18H14N6O3
Molecular Weight362.35 g/mol
Exact Mass362.11
IUPAC NameN-[4-(4-cyanophenyl)phenyl]-3-(3-nitro-1,2,4-triazol-1-yl)propanamide
SMILESN#Cc1ccc(-c2ccc(NC(=O)CCn3cnc([N+](=O)[O-])n3)cc2)cc1
InChIInChI=1S/C18H14N6O3/c19-11-13-1-3-14(4-2-13)15-5-7-16(8-6-15)21-17(25)9-10-23-12-20-18(22-23)24(26)27/h1-8,12H,9-10H2,(H,21,25)
InChIKeyNBENLMYEFZJIAJ-UHFFFAOYSA-N
XLogP2.75
TPSA126.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 52.75
H-Bond Donors ≤ 51
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

N-[4-(4-cyanophenyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 118732528
N-[4-(4-chlorophenyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 118732530
2-(3-nitro-1,2,4-triazol-1-yl)-N-(3-phenylphenyl)acetamide
CID 122188138
N-(4-benzylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 122188140
3-(3-nitro-1,2,4-triazol-1-yl)-N-(3-phenylphenyl)propanamide
CID 145965809
N-1-naphthyl-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 5002105
N-(3,4-dimethylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 749656
N-(4-cyanophenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 2234407
5-methyl-7-(4-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4390769
5-methyl-N-(4-methylphenyl)-7-(4-nitrophenyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4581141
3-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]-N-(3-phenylphenyl)propanamide
CID 134815917
N-(4-benzylphenyl)-2-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]acetamide
CID 134816132

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-cyanophenyl)phenyl]-3-(3-nitro-1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-[4-(4-cyanophenyl)phenyl]-3-(3-nitro-1,2,4-triazol-1-yl)propanamide (CID 162673839) is N-[4-(4-cyanophenyl)phenyl]-3-(3-nitro-1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-[4-(4-cyanophenyl)phenyl]-3-(3-nitro-1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-[4-(4-cyanophenyl)phenyl]-3-(3-nitro-1,2,4-triazol-1-yl)propanamide is N#Cc1ccc(-c2ccc(NC(=O)CCn3cnc([N+](=O)[O-])n3)cc2)cc1.
What is the InChIKey of N-[4-(4-cyanophenyl)phenyl]-3-(3-nitro-1,2,4-triazol-1-yl)propanamide?
The InChIKey is NBENLMYEFZJIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O3/c19-11-13-1-3-14(4-2-13)15-5-7-16(8-6-15)21-17(25)9-10-23-12-20-18(22-23)24(26)27/h1-8,12H,9-10H2,(H,21,25).
What are the key properties of N-[4-(4-cyanophenyl)phenyl]-3-(3-nitro-1,2,4-triazol-1-yl)propanamide?
N-[4-(4-cyanophenyl)phenyl]-3-(3-nitro-1,2,4-triazol-1-yl)propanamide has a molecular weight of 362.35 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-cyanophenyl)phenyl]-3-(3-nitro-1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 162673839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).