4-N-propyl-6-(1,2,4-triazol-1-yl)-2-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine

C10H13F3N8 — CID 80772308

IUPAC4-N-propyl-6-(1,2,4-triazol-1-yl)-2-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine
SMILESCCCNc1nc(NCC(F)(F)F)nc(-n2cncn2)n1
InChIInChI=1S/C10H13F3N8/c1-2-3-15-7-18-8(16-4-10(11,12)13)20-9(19-7)21-6-14-5-17-21/h5-6H,2-4H2,1H3,(H2,15,16,18,19,20)
InChIKeyGGPCPINNAWAUTB-UHFFFAOYSA-N
MW302.26 g/mol
LogP1.25
Rot. Bonds6

About 4-N-propyl-6-(1,2,4-triazol-1-yl)-2-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine

4-N-propyl-6-(1,2,4-triazol-1-yl)-2-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 80772308) has the molecular formula C10H13F3N8 and a molecular weight of 302.26 g/mol. Its IUPAC name is 4-N-propyl-6-(1,2,4-triazol-1-yl)-2-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-propyl-6-(1,2,4-triazol-1-yl)-2-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine
PubChem CID80772308
Molecular FormulaC10H13F3N8
Molecular Weight302.26 g/mol
Exact Mass302.12
IUPAC Name4-N-propyl-6-(1,2,4-triazol-1-yl)-2-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine
SMILESCCCNc1nc(NCC(F)(F)F)nc(-n2cncn2)n1
InChIInChI=1S/C10H13F3N8/c1-2-3-15-7-18-8(16-4-10(11,12)13)20-9(19-7)21-6-14-5-17-21/h5-6H,2-4H2,1H3,(H2,15,16,18,19,20)
InChIKeyGGPCPINNAWAUTB-UHFFFAOYSA-N
XLogP1.25
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-propyl-6-(1,2,4-triazol-1-yl)-2-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-propyl-6-(1,2,4-triazol-1-yl)-2-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine (CID 80772308) is 4-N-propyl-6-(1,2,4-triazol-1-yl)-2-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-propyl-6-(1,2,4-triazol-1-yl)-2-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-propyl-6-(1,2,4-triazol-1-yl)-2-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine is CCCNc1nc(NCC(F)(F)F)nc(-n2cncn2)n1.
What is the InChIKey of 4-N-propyl-6-(1,2,4-triazol-1-yl)-2-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is GGPCPINNAWAUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N8/c1-2-3-15-7-18-8(16-4-10(11,12)13)20-9(19-7)21-6-14-5-17-21/h5-6H,2-4H2,1H3,(H2,15,16,18,19,20).
What are the key properties of 4-N-propyl-6-(1,2,4-triazol-1-yl)-2-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine?
4-N-propyl-6-(1,2,4-triazol-1-yl)-2-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 302.26 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-propyl-6-(1,2,4-triazol-1-yl)-2-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 80772308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).