3-(3-nitro-1,2,4-triazol-1-yl)-N,N-bis[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine;hydrochloride

C21H20ClF6N5O2 — CID 56655648

IUPAC3-(3-nitro-1,2,4-triazol-1-yl)-N,N-bis[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine;hydrochloride
SMILESCl.O=[N+]([O-])c1ncn(CCCN(Cc2ccc(C(F)(F)F)cc2)Cc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C21H19F6N5O2.ClH/c22-20(23,24)17-6-2-15(3-7-17)12-30(10-1-11-31-14-28-19(29-31)32(33)34)13-16-4-8-18(9-5-16)21(25,26)27;/h2-9,14H,1,10-13H2;1H
InChIKeyOSSDNPKFTOCDFE-UHFFFAOYSA-N
MW523.87 g/mol
LogP5.74
Rot. Bonds9

About 3-(3-nitro-1,2,4-triazol-1-yl)-N,N-bis[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine;hydrochloride

3-(3-nitro-1,2,4-triazol-1-yl)-N,N-bis[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine;hydrochloride (PubChem CID 56655648) has the molecular formula C21H20ClF6N5O2 and a molecular weight of 523.87 g/mol. Its IUPAC name is 3-(3-nitro-1,2,4-triazol-1-yl)-N,N-bis[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-(3-nitro-1,2,4-triazol-1-yl)-N,N-bis[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine;hydrochloride
PubChem CID56655648
Molecular FormulaC21H20ClF6N5O2
Molecular Weight523.87 g/mol
Exact Mass523.12
IUPAC Name3-(3-nitro-1,2,4-triazol-1-yl)-N,N-bis[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine;hydrochloride
SMILESCl.O=[N+]([O-])c1ncn(CCCN(Cc2ccc(C(F)(F)F)cc2)Cc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C21H19F6N5O2.ClH/c22-20(23,24)17-6-2-15(3-7-17)12-30(10-1-11-31-14-28-19(29-31)32(33)34)13-16-4-8-18(9-5-16)21(25,26)27;/h2-9,14H,1,10-13H2;1H
InChIKeyOSSDNPKFTOCDFE-UHFFFAOYSA-N
XLogP5.74
TPSA77.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.87
LogP ≤ 55.74
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'}

Analyze 3-(3-nitro-1,2,4-triazol-1-yl)-N,N-bis[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Nitro[1-benzyl(1,2,4-triazol-4-yl)]amine
CID 3674970
1,4-Dibenzyl-1H-[1,2,4]triazol-4-ium
CID 14147175
1-(4-tert-butylbenzyl)-3-nitro-1H-1,2,4-triazole
CID 834170
1-[3-(3-Nitro-1,2,4-triazol-1-yl)propyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 46182088
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-nitro-1,2,4-triazol-1-yl)propan-1-amine;hydrochloride
CID 56655578
1-[4-(3-Nitro-1,2,4-triazol-1-yl)butyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 56655650
3-(3-nitro-1,2,4-triazol-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine;hydrochloride
CID 56849723
2-(3-Nitro-1,2,4-triazol-1-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 122195192
N,N-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-nitro-1,2,4-triazol-1-yl)propan-1-amine;hydrochloride
CID 56849582
3-nitro-1-(triphenylmethyl)-1H-1,2,4-triazole
CID 66769241
1,4-Bis[(2,4-difluorophenyl)methyl]-1,2,4$l^{5}-triazacyclopenta-2,4-diene
CID 44207372
N-[(2,4-difluorophenyl)methyl]-2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine;nitric acid
CID 52946854

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitro-1,2,4-triazol-1-yl)-N,N-bis[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine;hydrochloride?
The IUPAC name of 3-(3-nitro-1,2,4-triazol-1-yl)-N,N-bis[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine;hydrochloride (CID 56655648) is 3-(3-nitro-1,2,4-triazol-1-yl)-N,N-bis[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine;hydrochloride.
What is the SMILES notation for 3-(3-nitro-1,2,4-triazol-1-yl)-N,N-bis[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine;hydrochloride?
The canonical SMILES for 3-(3-nitro-1,2,4-triazol-1-yl)-N,N-bis[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine;hydrochloride is Cl.O=[N+]([O-])c1ncn(CCCN(Cc2ccc(C(F)(F)F)cc2)Cc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 3-(3-nitro-1,2,4-triazol-1-yl)-N,N-bis[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine;hydrochloride?
The InChIKey is OSSDNPKFTOCDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F6N5O2.ClH/c22-20(23,24)17-6-2-15(3-7-17)12-30(10-1-11-31-14-28-19(29-31)32(33)34)13-16-4-8-18(9-5-16)21(25,26)27;/h2-9,14H,1,10-13H2;1H.
What are the key properties of 3-(3-nitro-1,2,4-triazol-1-yl)-N,N-bis[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine;hydrochloride?
3-(3-nitro-1,2,4-triazol-1-yl)-N,N-bis[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine;hydrochloride has a molecular weight of 523.87 g/mol, XLogP of 5.74, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitro-1,2,4-triazol-1-yl)-N,N-bis[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine;hydrochloride is sourced from PubChem (CID 56655648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).