[6-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]-3-pyridinyl]methanamine

C10H12F3N5O2S — CID 165126441

IUPAC[6-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]-3-pyridinyl]methanamine
SMILESNCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)nc1
InChIInChI=1S/C10H12F3N5O2S/c11-10(12,13)21(19,20)17-3-4-18(16-7-17)9-2-1-8(5-14)6-15-9/h1-2,6-7H,3-5,14H2
InChIKeyYRMCLVPJLMGRSP-UHFFFAOYSA-N
MW323.30 g/mol
LogP0.46
Rot. Bonds3

About [6-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]-3-pyridinyl]methanamine

[6-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]-3-pyridinyl]methanamine (PubChem CID 165126441) has the molecular formula C10H12F3N5O2S and a molecular weight of 323.30 g/mol. Its IUPAC name is [6-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]-3-pyridinyl]methanamine.

Molecular Properties

Compound Name[6-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]-3-pyridinyl]methanamine
PubChem CID165126441
Molecular FormulaC10H12F3N5O2S
Molecular Weight323.30 g/mol
Exact Mass323.07
IUPAC Name[6-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]-3-pyridinyl]methanamine
SMILESNCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)nc1
InChIInChI=1S/C10H12F3N5O2S/c11-10(12,13)21(19,20)17-3-4-18(16-7-17)9-2-1-8(5-14)6-15-9/h1-2,6-7H,3-5,14H2
InChIKeyYRMCLVPJLMGRSP-UHFFFAOYSA-N
XLogP0.46
TPSA91.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]-3-pyridinyl]methanamine?
The IUPAC name of [6-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]-3-pyridinyl]methanamine (CID 165126441) is [6-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]-3-pyridinyl]methanamine.
What is the SMILES notation for [6-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]-3-pyridinyl]methanamine?
The canonical SMILES for [6-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]-3-pyridinyl]methanamine is NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)nc1.
What is the InChIKey of [6-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]-3-pyridinyl]methanamine?
The InChIKey is YRMCLVPJLMGRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N5O2S/c11-10(12,13)21(19,20)17-3-4-18(16-7-17)9-2-1-8(5-14)6-15-9/h1-2,6-7H,3-5,14H2.
What are the key properties of [6-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]-3-pyridinyl]methanamine?
[6-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]-3-pyridinyl]methanamine has a molecular weight of 323.30 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]-3-pyridinyl]methanamine is sourced from PubChem (CID 165126441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).