N-[[3-[2-(4-nitrophenyl)ethyl]-1H-1,2,4-triazol-5-yl]methyl]-N-propylpropan-1-amine

C17H25N5O2 — CID 163564060

IUPACN-[[3-[2-(4-nitrophenyl)ethyl]-1H-1,2,4-triazol-5-yl]methyl]-N-propylpropan-1-amine
SMILESCCCN(CCC)Cc1nc(CCc2ccc([N+](=O)[O-])cc2)n[nH]1
InChIInChI=1S/C17H25N5O2/c1-3-11-21(12-4-2)13-17-18-16(19-20-17)10-7-14-5-8-15(9-6-14)22(23)24/h5-6,8-9H,3-4,7,10-13H2,1-2H3,(H,18,19,20)
InChIKeyFTRNZSWZNKDYGD-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.12
Rot. Bonds10

About N-[[3-[2-(4-nitrophenyl)ethyl]-1H-1,2,4-triazol-5-yl]methyl]-N-propylpropan-1-amine

N-[[3-[2-(4-nitrophenyl)ethyl]-1H-1,2,4-triazol-5-yl]methyl]-N-propylpropan-1-amine (PubChem CID 163564060) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is N-[[3-[2-(4-nitrophenyl)ethyl]-1H-1,2,4-triazol-5-yl]methyl]-N-propylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-[2-(4-nitrophenyl)ethyl]-1H-1,2,4-triazol-5-yl]methyl]-N-propylpropan-1-amine
PubChem CID163564060
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC NameN-[[3-[2-(4-nitrophenyl)ethyl]-1H-1,2,4-triazol-5-yl]methyl]-N-propylpropan-1-amine
SMILESCCCN(CCC)Cc1nc(CCc2ccc([N+](=O)[O-])cc2)n[nH]1
InChIInChI=1S/C17H25N5O2/c1-3-11-21(12-4-2)13-17-18-16(19-20-17)10-7-14-5-8-15(9-6-14)22(23)24/h5-6,8-9H,3-4,7,10-13H2,1-2H3,(H,18,19,20)
InChIKeyFTRNZSWZNKDYGD-UHFFFAOYSA-N
XLogP3.12
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethyl-3-(4-nitrophenyl)-N-propylpropan-1-amine
CID 68519226
ethane;1-nitro-4-propylbenzene
CID 123575523
3-(2-methylpropyl)-5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole
CID 66487081
N-hexyl-N-[4-(4-nitrophenyl)butyl]hexan-1-amine
CID 12923057
2,2-dimethyl-N'-[2-(4-nitrophenyl)ethyl]-N'-propylpropane-1,3-diamine
CID 79665482
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
1-(4-nitrophenyl)-N,N-dipropylmethanesulfonamide
CID 52561105
1-nitro-4-propylbenzene;propan-1-amine
CID 144859121
N'-(2-aminoethyl)-N'-[(4-nitrophenyl)methyl]ethane-1,2-diamine
CID 14697636
N-chloro-N-methyl-2-(4-nitrophenyl)ethanamine
CID 142452006
5-[5-(4-nitrophenyl)pentyl]-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 123722228
N-[2-(4-nitrophenyl)ethyl]-N-propylpiperidin-4-amine
CID 60806659

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-(4-nitrophenyl)ethyl]-1H-1,2,4-triazol-5-yl]methyl]-N-propylpropan-1-amine?
The IUPAC name of N-[[3-[2-(4-nitrophenyl)ethyl]-1H-1,2,4-triazol-5-yl]methyl]-N-propylpropan-1-amine (CID 163564060) is N-[[3-[2-(4-nitrophenyl)ethyl]-1H-1,2,4-triazol-5-yl]methyl]-N-propylpropan-1-amine.
What is the SMILES notation for N-[[3-[2-(4-nitrophenyl)ethyl]-1H-1,2,4-triazol-5-yl]methyl]-N-propylpropan-1-amine?
The canonical SMILES for N-[[3-[2-(4-nitrophenyl)ethyl]-1H-1,2,4-triazol-5-yl]methyl]-N-propylpropan-1-amine is CCCN(CCC)Cc1nc(CCc2ccc([N+](=O)[O-])cc2)n[nH]1.
What is the InChIKey of N-[[3-[2-(4-nitrophenyl)ethyl]-1H-1,2,4-triazol-5-yl]methyl]-N-propylpropan-1-amine?
The InChIKey is FTRNZSWZNKDYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-3-11-21(12-4-2)13-17-18-16(19-20-17)10-7-14-5-8-15(9-6-14)22(23)24/h5-6,8-9H,3-4,7,10-13H2,1-2H3,(H,18,19,20).
What are the key properties of N-[[3-[2-(4-nitrophenyl)ethyl]-1H-1,2,4-triazol-5-yl]methyl]-N-propylpropan-1-amine?
N-[[3-[2-(4-nitrophenyl)ethyl]-1H-1,2,4-triazol-5-yl]methyl]-N-propylpropan-1-amine has a molecular weight of 331.42 g/mol, XLogP of 3.12, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-(4-nitrophenyl)ethyl]-1H-1,2,4-triazol-5-yl]methyl]-N-propylpropan-1-amine is sourced from PubChem (CID 163564060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).