2-N-(4-fluorophenyl)-6-(2H-tetrazol-5-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine

C11H10FN9S — CID 118724649

IUPAC2-N-(4-fluorophenyl)-6-(2H-tetrazol-5-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(CSc2nn[nH]n2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C11H10FN9S/c12-6-1-3-7(4-2-6)14-10-16-8(15-9(13)17-10)5-22-11-18-20-21-19-11/h1-4H,5H2,(H,18,19,20,21)(H3,13,14,15,16,17)
InChIKeyZJNIIQSMLYPRBX-UHFFFAOYSA-N
MW319.33 g/mol
LogP1.14
Rot. Bonds5

About 2-N-(4-fluorophenyl)-6-(2H-tetrazol-5-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine

2-N-(4-fluorophenyl)-6-(2H-tetrazol-5-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 118724649) has the molecular formula C11H10FN9S and a molecular weight of 319.33 g/mol. Its IUPAC name is 2-N-(4-fluorophenyl)-6-(2H-tetrazol-5-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-fluorophenyl)-6-(2H-tetrazol-5-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine
PubChem CID118724649
Molecular FormulaC11H10FN9S
Molecular Weight319.33 g/mol
Exact Mass319.08
IUPAC Name2-N-(4-fluorophenyl)-6-(2H-tetrazol-5-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(CSc2nn[nH]n2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C11H10FN9S/c12-6-1-3-7(4-2-6)14-10-16-8(15-9(13)17-10)5-22-11-18-20-21-19-11/h1-4H,5H2,(H,18,19,20,21)(H3,13,14,15,16,17)
InChIKeyZJNIIQSMLYPRBX-UHFFFAOYSA-N
XLogP1.14
TPSA131.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-fluorophenyl)-6-(2H-tetrazol-5-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(4-fluorophenyl)-6-(2H-tetrazol-5-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine (CID 118724649) is 2-N-(4-fluorophenyl)-6-(2H-tetrazol-5-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(4-fluorophenyl)-6-(2H-tetrazol-5-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(4-fluorophenyl)-6-(2H-tetrazol-5-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine is Nc1nc(CSc2nn[nH]n2)nc(Nc2ccc(F)cc2)n1.
What is the InChIKey of 2-N-(4-fluorophenyl)-6-(2H-tetrazol-5-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is ZJNIIQSMLYPRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN9S/c12-6-1-3-7(4-2-6)14-10-16-8(15-9(13)17-10)5-22-11-18-20-21-19-11/h1-4H,5H2,(H,18,19,20,21)(H3,13,14,15,16,17).
What are the key properties of 2-N-(4-fluorophenyl)-6-(2H-tetrazol-5-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine?
2-N-(4-fluorophenyl)-6-(2H-tetrazol-5-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 319.33 g/mol, XLogP of 1.14, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-fluorophenyl)-6-(2H-tetrazol-5-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 118724649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).