N-(3-chloro-4-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide

C12H12ClFN6OS — CID 17406422

IUPACN-(3-chloro-4-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide
SMILESCC(Sc1nc(N)nc(N)n1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H12ClFN6OS/c1-5(22-12-19-10(15)18-11(16)20-12)9(21)17-6-2-3-8(14)7(13)4-6/h2-5H,1H3,(H,17,21)(H4,15,16,18,19,20)
InChIKeyCTZZBYRRVJDBQL-UHFFFAOYSA-N
MW342.79 g/mol
LogP1.95
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide

N-(3-chloro-4-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide (PubChem CID 17406422) has the molecular formula C12H12ClFN6OS and a molecular weight of 342.79 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide
PubChem CID17406422
Molecular FormulaC12H12ClFN6OS
Molecular Weight342.79 g/mol
Exact Mass342.05
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide
SMILESCC(Sc1nc(N)nc(N)n1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H12ClFN6OS/c1-5(22-12-19-10(15)18-11(16)20-12)9(21)17-6-2-3-8(14)7(13)4-6/h2-5H,1H3,(H,17,21)(H4,15,16,18,19,20)
InChIKeyCTZZBYRRVJDBQL-UHFFFAOYSA-N
XLogP1.95
TPSA119.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.79
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide (CID 17406422) is N-(3-chloro-4-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide is CC(Sc1nc(N)nc(N)n1)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide?
The InChIKey is CTZZBYRRVJDBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN6OS/c1-5(22-12-19-10(15)18-11(16)20-12)9(21)17-6-2-3-8(14)7(13)4-6/h2-5H,1H3,(H,17,21)(H4,15,16,18,19,20).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide?
N-(3-chloro-4-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide has a molecular weight of 342.79 g/mol, XLogP of 1.95, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 17406422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).