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

C23H18ClF12N5O2 — CID 56849582

IUPACN,N-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-nitro-1,2,4-triazol-1-yl)propan-1-amine;hydrochloride
SMILESCl.O=[N+]([O-])c1ncn(CCCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C23H17F12N5O2.ClH/c24-20(25,26)15-4-13(5-16(8-15)21(27,28)29)10-38(2-1-3-39-12-36-19(37-39)40(41)42)11-14-6-17(22(30,31)32)9-18(7-14)23(33,34)35;/h4-9,12H,1-3,10-11H2;1H
InChIKeyCYUVVBNKZJSALV-UHFFFAOYSA-N
MW659.86 g/mol
LogP7.78
Rot. Bonds9

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

N,N-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-nitro-1,2,4-triazol-1-yl)propan-1-amine;hydrochloride (PubChem CID 56849582) has the molecular formula C23H18ClF12N5O2 and a molecular weight of 659.86 g/mol. Its IUPAC name is N,N-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-nitro-1,2,4-triazol-1-yl)propan-1-amine;hydrochloride.

Molecular Properties

Compound NameN,N-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-nitro-1,2,4-triazol-1-yl)propan-1-amine;hydrochloride
PubChem CID56849582
Molecular FormulaC23H18ClF12N5O2
Molecular Weight659.86 g/mol
Exact Mass659.10
IUPAC NameN,N-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-nitro-1,2,4-triazol-1-yl)propan-1-amine;hydrochloride
SMILESCl.O=[N+]([O-])c1ncn(CCCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C23H17F12N5O2.ClH/c24-20(25,26)15-4-13(5-16(8-15)21(27,28)29)10-38(2-1-3-39-12-36-19(37-39)40(41)42)11-14-6-17(22(30,31)32)9-18(7-14)23(33,34)35;/h4-9,12H,1-3,10-11H2;1H
InChIKeyCYUVVBNKZJSALV-UHFFFAOYSA-N
XLogP7.78
TPSA77.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.86
LogP ≤ 57.78
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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Frequently Asked Questions

What is the IUPAC name of N,N-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-nitro-1,2,4-triazol-1-yl)propan-1-amine;hydrochloride?
The IUPAC name of N,N-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-nitro-1,2,4-triazol-1-yl)propan-1-amine;hydrochloride (CID 56849582) is N,N-bis[[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,N-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-nitro-1,2,4-triazol-1-yl)propan-1-amine;hydrochloride?
The canonical SMILES for N,N-bis[[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(CCCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.
What is the InChIKey of N,N-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-nitro-1,2,4-triazol-1-yl)propan-1-amine;hydrochloride?
The InChIKey is CYUVVBNKZJSALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F12N5O2.ClH/c24-20(25,26)15-4-13(5-16(8-15)21(27,28)29)10-38(2-1-3-39-12-36-19(37-39)40(41)42)11-14-6-17(22(30,31)32)9-18(7-14)23(33,34)35;/h4-9,12H,1-3,10-11H2;1H.
What are the key properties of N,N-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-nitro-1,2,4-triazol-1-yl)propan-1-amine;hydrochloride?
N,N-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-nitro-1,2,4-triazol-1-yl)propan-1-amine;hydrochloride has a molecular weight of 659.86 g/mol, XLogP of 7.78, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(3-nitro-1,2,4-triazol-1-yl)propan-1-amine;hydrochloride is sourced from PubChem (CID 56849582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).