N',N'-dimethyl-N-[3-phenyl-6-(trifluoromethyl)-1,2,4-triazin-5-yl]ethane-1,2-diamine

C14H16F3N5 — CID 6413148

IUPACN',N'-dimethyl-N-[3-phenyl-6-(trifluoromethyl)-1,2,4-triazin-5-yl]ethane-1,2-diamine
SMILESCN(C)CCNc1nc(-c2ccccc2)nnc1C(F)(F)F
InChIInChI=1S/C14H16F3N5/c1-22(2)9-8-18-13-11(14(15,16)17)20-21-12(19-13)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,18,19,21)
InChIKeyPKQXZEBBMUPTPF-UHFFFAOYSA-N
MW311.31 g/mol
LogP2.53
Rot. Bonds5

About N',N'-dimethyl-N-[3-phenyl-6-(trifluoromethyl)-1,2,4-triazin-5-yl]ethane-1,2-diamine

N',N'-dimethyl-N-[3-phenyl-6-(trifluoromethyl)-1,2,4-triazin-5-yl]ethane-1,2-diamine (PubChem CID 6413148) has the molecular formula C14H16F3N5 and a molecular weight of 311.31 g/mol. Its IUPAC name is N',N'-dimethyl-N-[3-phenyl-6-(trifluoromethyl)-1,2,4-triazin-5-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[3-phenyl-6-(trifluoromethyl)-1,2,4-triazin-5-yl]ethane-1,2-diamine
PubChem CID6413148
Molecular FormulaC14H16F3N5
Molecular Weight311.31 g/mol
Exact Mass311.14
IUPAC NameN',N'-dimethyl-N-[3-phenyl-6-(trifluoromethyl)-1,2,4-triazin-5-yl]ethane-1,2-diamine
SMILESCN(C)CCNc1nc(-c2ccccc2)nnc1C(F)(F)F
InChIInChI=1S/C14H16F3N5/c1-22(2)9-8-18-13-11(14(15,16)17)20-21-12(19-13)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,18,19,21)
InChIKeyPKQXZEBBMUPTPF-UHFFFAOYSA-N
XLogP2.53
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[3-phenyl-6-(trifluoromethyl)-1,2,4-triazin-5-yl]ethane-1,2-diamine?
The IUPAC name of N',N'-dimethyl-N-[3-phenyl-6-(trifluoromethyl)-1,2,4-triazin-5-yl]ethane-1,2-diamine (CID 6413148) is N',N'-dimethyl-N-[3-phenyl-6-(trifluoromethyl)-1,2,4-triazin-5-yl]ethane-1,2-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[3-phenyl-6-(trifluoromethyl)-1,2,4-triazin-5-yl]ethane-1,2-diamine?
The canonical SMILES for N',N'-dimethyl-N-[3-phenyl-6-(trifluoromethyl)-1,2,4-triazin-5-yl]ethane-1,2-diamine is CN(C)CCNc1nc(-c2ccccc2)nnc1C(F)(F)F.
What is the InChIKey of N',N'-dimethyl-N-[3-phenyl-6-(trifluoromethyl)-1,2,4-triazin-5-yl]ethane-1,2-diamine?
The InChIKey is PKQXZEBBMUPTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5/c1-22(2)9-8-18-13-11(14(15,16)17)20-21-12(19-13)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,18,19,21).
What are the key properties of N',N'-dimethyl-N-[3-phenyl-6-(trifluoromethyl)-1,2,4-triazin-5-yl]ethane-1,2-diamine?
N',N'-dimethyl-N-[3-phenyl-6-(trifluoromethyl)-1,2,4-triazin-5-yl]ethane-1,2-diamine has a molecular weight of 311.31 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[3-phenyl-6-(trifluoromethyl)-1,2,4-triazin-5-yl]ethane-1,2-diamine is sourced from PubChem (CID 6413148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).