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

C13H15ClF3N5O2 — CID 56849723

IUPAC3-(3-nitro-1,2,4-triazol-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine;hydrochloride
SMILESCl.O=[N+]([O-])c1ncn(CCCNCc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C13H14F3N5O2.ClH/c14-13(15,16)11-4-2-10(3-5-11)8-17-6-1-7-20-9-18-12(19-20)21(22)23;/h2-5,9,17H,1,6-8H2;1H
InChIKeyHMGTVHDYNLCTCL-UHFFFAOYSA-N
MW365.74 g/mol
LogP2.81
Rot. Bonds7

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

3-(3-nitro-1,2,4-triazol-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine;hydrochloride (PubChem CID 56849723) has the molecular formula C13H15ClF3N5O2 and a molecular weight of 365.74 g/mol. Its IUPAC name is 3-(3-nitro-1,2,4-triazol-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-(3-nitro-1,2,4-triazol-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine;hydrochloride
PubChem CID56849723
Molecular FormulaC13H15ClF3N5O2
Molecular Weight365.74 g/mol
Exact Mass365.09
IUPAC Name3-(3-nitro-1,2,4-triazol-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine;hydrochloride
SMILESCl.O=[N+]([O-])c1ncn(CCCNCc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C13H14F3N5O2.ClH/c14-13(15,16)11-4-2-10(3-5-11)8-17-6-1-7-20-9-18-12(19-20)21(22)23;/h2-5,9,17H,1,6-8H2;1H
InChIKeyHMGTVHDYNLCTCL-UHFFFAOYSA-N
XLogP2.81
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.74
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-nitro-1,2,4-triazol-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine;hydrochloride?
The IUPAC name of 3-(3-nitro-1,2,4-triazol-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine;hydrochloride (CID 56849723) is 3-(3-nitro-1,2,4-triazol-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine;hydrochloride.
What is the SMILES notation for 3-(3-nitro-1,2,4-triazol-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine;hydrochloride?
The canonical SMILES for 3-(3-nitro-1,2,4-triazol-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine;hydrochloride is Cl.O=[N+]([O-])c1ncn(CCCNCc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 3-(3-nitro-1,2,4-triazol-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine;hydrochloride?
The InChIKey is HMGTVHDYNLCTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5O2.ClH/c14-13(15,16)11-4-2-10(3-5-11)8-17-6-1-7-20-9-18-12(19-20)21(22)23;/h2-5,9,17H,1,6-8H2;1H.
What are the key properties of 3-(3-nitro-1,2,4-triazol-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine;hydrochloride?
3-(3-nitro-1,2,4-triazol-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine;hydrochloride has a molecular weight of 365.74 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 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-[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine;hydrochloride is sourced from PubChem (CID 56849723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).