5-benzyl-3-(4-nitrophenyl)-N,N-dipropyltriazol-4-amine

C21H25N5O2 — CID 164681834

IUPAC5-benzyl-3-(4-nitrophenyl)-N,N-dipropyltriazol-4-amine
SMILESCCCN(CCC)c1c(Cc2ccccc2)nnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H25N5O2/c1-3-14-24(15-4-2)21-20(16-17-8-6-5-7-9-17)22-23-25(21)18-10-12-19(13-11-18)26(27)28/h5-13H,3-4,14-16H2,1-2H3
InChIKeyZAQUCSFKUNMMEU-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.39
Rot. Bonds9

About 5-benzyl-3-(4-nitrophenyl)-N,N-dipropyltriazol-4-amine

5-benzyl-3-(4-nitrophenyl)-N,N-dipropyltriazol-4-amine (PubChem CID 164681834) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 5-benzyl-3-(4-nitrophenyl)-N,N-dipropyltriazol-4-amine.

Molecular Properties

Compound Name5-benzyl-3-(4-nitrophenyl)-N,N-dipropyltriazol-4-amine
PubChem CID164681834
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name5-benzyl-3-(4-nitrophenyl)-N,N-dipropyltriazol-4-amine
SMILESCCCN(CCC)c1c(Cc2ccccc2)nnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H25N5O2/c1-3-14-24(15-4-2)21-20(16-17-8-6-5-7-9-17)22-23-25(21)18-10-12-19(13-11-18)26(27)28/h5-13H,3-4,14-16H2,1-2H3
InChIKeyZAQUCSFKUNMMEU-UHFFFAOYSA-N
XLogP4.39
TPSA77.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.39
H-Bond Donors ≤ 50
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

5-benzyl-3-(3-chlorophenyl)-N,N-dipropyltriazol-4-amine
CID 164681831
5-benzyl-3-(3-methylphenyl)-N,N-dipropyltriazol-4-amine
CID 164681820
3-phenyl-N,N-dipropyl-5-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-amine
CID 164681841
3-(4-nitrophenyl)-5-trimethylsilyltriazole-4-carbaldehyde
CID 4577171
N-[1-[1-(4-nitrophenyl)tetrazol-5-yl]ethyl]propan-1-amine
CID 103085127
5-benzyl-1-(3-nitrophenyl)triazole-4-carbonitrile
CID 82200076
4-[4-(aminomethyl)-5-benzyltriazol-1-yl]-N,N-dimethylaniline
CID 94939643
N-(2-chloroethyl)-1-phenyl-N-propyltetrazol-5-amine
CID 55184250
3-(4-nitrophenyl)-5-phenyl-1,3,4-thiadiazol-2-imine
CID 12706518
6-[(4-nitrophenyl)methyl]phenanthridine
CID 154722212
5-amino-1-(4-nitrophenyl)triazole-4-carboxylic acid
CID 66524061
N-benzyl-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
CID 23507092

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-(4-nitrophenyl)-N,N-dipropyltriazol-4-amine?
The IUPAC name of 5-benzyl-3-(4-nitrophenyl)-N,N-dipropyltriazol-4-amine (CID 164681834) is 5-benzyl-3-(4-nitrophenyl)-N,N-dipropyltriazol-4-amine.
What is the SMILES notation for 5-benzyl-3-(4-nitrophenyl)-N,N-dipropyltriazol-4-amine?
The canonical SMILES for 5-benzyl-3-(4-nitrophenyl)-N,N-dipropyltriazol-4-amine is CCCN(CCC)c1c(Cc2ccccc2)nnn1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-benzyl-3-(4-nitrophenyl)-N,N-dipropyltriazol-4-amine?
The InChIKey is ZAQUCSFKUNMMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-3-14-24(15-4-2)21-20(16-17-8-6-5-7-9-17)22-23-25(21)18-10-12-19(13-11-18)26(27)28/h5-13H,3-4,14-16H2,1-2H3.
What are the key properties of 5-benzyl-3-(4-nitrophenyl)-N,N-dipropyltriazol-4-amine?
5-benzyl-3-(4-nitrophenyl)-N,N-dipropyltriazol-4-amine has a molecular weight of 379.46 g/mol, XLogP of 4.39, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-(4-nitrophenyl)-N,N-dipropyltriazol-4-amine is sourced from PubChem (CID 164681834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).