N,N-dimethyl-1-[3-[(3,4,5-trifluorophenyl)methylamino]phenyl]-1,2,4-triazol-3-amine

C17H16F3N5 — CID 100763509

IUPACN,N-dimethyl-1-[3-[(3,4,5-trifluorophenyl)methylamino]phenyl]-1,2,4-triazol-3-amine
SMILESCN(C)c1ncn(-c2cccc(NCc3cc(F)c(F)c(F)c3)c2)n1
InChIInChI=1S/C17H16F3N5/c1-24(2)17-22-10-25(23-17)13-5-3-4-12(8-13)21-9-11-6-14(18)16(20)15(19)7-11/h3-8,10,21H,9H2,1-2H3
InChIKeyBVVABWUFOIKQSN-UHFFFAOYSA-N
MW347.34 g/mol
LogP3.36
Rot. Bonds5

About N,N-dimethyl-1-[3-[(3,4,5-trifluorophenyl)methylamino]phenyl]-1,2,4-triazol-3-amine

N,N-dimethyl-1-[3-[(3,4,5-trifluorophenyl)methylamino]phenyl]-1,2,4-triazol-3-amine (PubChem CID 100763509) has the molecular formula C17H16F3N5 and a molecular weight of 347.34 g/mol. Its IUPAC name is N,N-dimethyl-1-[3-[(3,4,5-trifluorophenyl)methylamino]phenyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN,N-dimethyl-1-[3-[(3,4,5-trifluorophenyl)methylamino]phenyl]-1,2,4-triazol-3-amine
PubChem CID100763509
Molecular FormulaC17H16F3N5
Molecular Weight347.34 g/mol
Exact Mass347.14
IUPAC NameN,N-dimethyl-1-[3-[(3,4,5-trifluorophenyl)methylamino]phenyl]-1,2,4-triazol-3-amine
SMILESCN(C)c1ncn(-c2cccc(NCc3cc(F)c(F)c(F)c3)c2)n1
InChIInChI=1S/C17H16F3N5/c1-24(2)17-22-10-25(23-17)13-5-3-4-12(8-13)21-9-11-6-14(18)16(20)15(19)7-11/h3-8,10,21H,9H2,1-2H3
InChIKeyBVVABWUFOIKQSN-UHFFFAOYSA-N
XLogP3.36
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[3-[(3,4,5-trifluorophenyl)methylamino]phenyl]-1,2,4-triazol-3-amine?
The IUPAC name of N,N-dimethyl-1-[3-[(3,4,5-trifluorophenyl)methylamino]phenyl]-1,2,4-triazol-3-amine (CID 100763509) is N,N-dimethyl-1-[3-[(3,4,5-trifluorophenyl)methylamino]phenyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for N,N-dimethyl-1-[3-[(3,4,5-trifluorophenyl)methylamino]phenyl]-1,2,4-triazol-3-amine?
The canonical SMILES for N,N-dimethyl-1-[3-[(3,4,5-trifluorophenyl)methylamino]phenyl]-1,2,4-triazol-3-amine is CN(C)c1ncn(-c2cccc(NCc3cc(F)c(F)c(F)c3)c2)n1.
What is the InChIKey of N,N-dimethyl-1-[3-[(3,4,5-trifluorophenyl)methylamino]phenyl]-1,2,4-triazol-3-amine?
The InChIKey is BVVABWUFOIKQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5/c1-24(2)17-22-10-25(23-17)13-5-3-4-12(8-13)21-9-11-6-14(18)16(20)15(19)7-11/h3-8,10,21H,9H2,1-2H3.
What are the key properties of N,N-dimethyl-1-[3-[(3,4,5-trifluorophenyl)methylamino]phenyl]-1,2,4-triazol-3-amine?
N,N-dimethyl-1-[3-[(3,4,5-trifluorophenyl)methylamino]phenyl]-1,2,4-triazol-3-amine has a molecular weight of 347.34 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[3-[(3,4,5-trifluorophenyl)methylamino]phenyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 100763509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).