N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-nitro-1,2,4-triazol-1-yl)propan-1-amine;hydrochloride

C14H14ClF6N5O2 — CID 56655578

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-nitro-1,2,4-triazol-1-yl)propan-1-amine;hydrochloride
SMILESCl.O=[N+]([O-])c1ncn(CCCNCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C14H13F6N5O2.ClH/c15-13(16,17)10-4-9(5-11(6-10)14(18,19)20)7-21-2-1-3-24-8-22-12(23-24)25(26)27;/h4-6,8,21H,1-3,7H2;1H
InChIKeyLEMAYAXGOLZIOB-UHFFFAOYSA-N
MW433.74 g/mol
LogP3.83
Rot. Bonds7

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-nitro-1,2,4-triazol-1-yl)propan-1-amine;hydrochloride

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-nitro-1,2,4-triazol-1-yl)propan-1-amine;hydrochloride (PubChem CID 56655578) has the molecular formula C14H14ClF6N5O2 and a molecular weight of 433.74 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-nitro-1,2,4-triazol-1-yl)propan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-nitro-1,2,4-triazol-1-yl)propan-1-amine;hydrochloride
PubChem CID56655578
Molecular FormulaC14H14ClF6N5O2
Molecular Weight433.74 g/mol
Exact Mass433.07
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-nitro-1,2,4-triazol-1-yl)propan-1-amine;hydrochloride
SMILESCl.O=[N+]([O-])c1ncn(CCCNCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C14H13F6N5O2.ClH/c15-13(16,17)10-4-9(5-11(6-10)14(18,19)20)7-21-2-1-3-24-8-22-12(23-24)25(26)27;/h4-6,8,21H,1-3,7H2;1H
InChIKeyLEMAYAXGOLZIOB-UHFFFAOYSA-N
XLogP3.83
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.74
LogP ≤ 53.83
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 N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-nitro-1,2,4-triazol-1-yl)propan-1-amine;hydrochloride?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-nitro-1,2,4-triazol-1-yl)propan-1-amine;hydrochloride (CID 56655578) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-nitro-1,2,4-triazol-1-yl)propan-1-amine;hydrochloride.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-nitro-1,2,4-triazol-1-yl)propan-1-amine;hydrochloride?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-nitro-1,2,4-triazol-1-yl)propan-1-amine;hydrochloride is Cl.O=[N+]([O-])c1ncn(CCCNCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-nitro-1,2,4-triazol-1-yl)propan-1-amine;hydrochloride?
The InChIKey is LEMAYAXGOLZIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F6N5O2.ClH/c15-13(16,17)10-4-9(5-11(6-10)14(18,19)20)7-21-2-1-3-24-8-22-12(23-24)25(26)27;/h4-6,8,21H,1-3,7H2;1H.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-nitro-1,2,4-triazol-1-yl)propan-1-amine;hydrochloride?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-nitro-1,2,4-triazol-1-yl)propan-1-amine;hydrochloride has a molecular weight of 433.74 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-nitro-1,2,4-triazol-1-yl)propan-1-amine;hydrochloride is sourced from PubChem (CID 56655578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).