6-[(3-chloro-2-pyridinyl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine

C15H12ClFN6S — CID 47017854

IUPAC6-[(3-chloro-2-pyridinyl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(CSc2ncccc2Cl)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C15H12ClFN6S/c16-11-2-1-7-19-13(11)24-8-12-21-14(18)23-15(22-12)20-10-5-3-9(17)4-6-10/h1-7H,8H2,(H3,18,20,21,22,23)
InChIKeyXTFNVLGLDXVFAE-UHFFFAOYSA-N
MW362.82 g/mol
LogP3.68
Rot. Bonds5

About 6-[(3-chloro-2-pyridinyl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine

6-[(3-chloro-2-pyridinyl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 47017854) has the molecular formula C15H12ClFN6S and a molecular weight of 362.82 g/mol. Its IUPAC name is 6-[(3-chloro-2-pyridinyl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[(3-chloro-2-pyridinyl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
PubChem CID47017854
Molecular FormulaC15H12ClFN6S
Molecular Weight362.82 g/mol
Exact Mass362.05
IUPAC Name6-[(3-chloro-2-pyridinyl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(CSc2ncccc2Cl)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C15H12ClFN6S/c16-11-2-1-7-19-13(11)24-8-12-21-14(18)23-15(22-12)20-10-5-3-9(17)4-6-10/h1-7H,8H2,(H3,18,20,21,22,23)
InChIKeyXTFNVLGLDXVFAE-UHFFFAOYSA-N
XLogP3.68
TPSA89.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-2-pyridinyl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[(3-chloro-2-pyridinyl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine (CID 47017854) is 6-[(3-chloro-2-pyridinyl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[(3-chloro-2-pyridinyl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[(3-chloro-2-pyridinyl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine is Nc1nc(CSc2ncccc2Cl)nc(Nc2ccc(F)cc2)n1.
What is the InChIKey of 6-[(3-chloro-2-pyridinyl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is XTFNVLGLDXVFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN6S/c16-11-2-1-7-19-13(11)24-8-12-21-14(18)23-15(22-12)20-10-5-3-9(17)4-6-10/h1-7H,8H2,(H3,18,20,21,22,23).
What are the key properties of 6-[(3-chloro-2-pyridinyl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
6-[(3-chloro-2-pyridinyl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 362.82 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-2-pyridinyl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 47017854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).