4-[(3-chloro-2-pyridinyl)sulfanyl]-N-methyl-6-propoxy-1,3,5-triazin-2-amine

C12H14ClN5OS — CID 80890630

IUPAC4-[(3-chloro-2-pyridinyl)sulfanyl]-N-methyl-6-propoxy-1,3,5-triazin-2-amine
SMILESCCCOc1nc(NC)nc(Sc2ncccc2Cl)n1
InChIInChI=1S/C12H14ClN5OS/c1-3-7-19-11-16-10(14-2)17-12(18-11)20-9-8(13)5-4-6-15-9/h4-6H,3,7H2,1-2H3,(H,14,16,17,18)
InChIKeyRYQDEQUFBOCUIG-UHFFFAOYSA-N
MW311.80 g/mol
LogP2.90
Rot. Bonds6

About 4-[(3-chloro-2-pyridinyl)sulfanyl]-N-methyl-6-propoxy-1,3,5-triazin-2-amine

4-[(3-chloro-2-pyridinyl)sulfanyl]-N-methyl-6-propoxy-1,3,5-triazin-2-amine (PubChem CID 80890630) has the molecular formula C12H14ClN5OS and a molecular weight of 311.80 g/mol. Its IUPAC name is 4-[(3-chloro-2-pyridinyl)sulfanyl]-N-methyl-6-propoxy-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[(3-chloro-2-pyridinyl)sulfanyl]-N-methyl-6-propoxy-1,3,5-triazin-2-amine
PubChem CID80890630
Molecular FormulaC12H14ClN5OS
Molecular Weight311.80 g/mol
Exact Mass311.06
IUPAC Name4-[(3-chloro-2-pyridinyl)sulfanyl]-N-methyl-6-propoxy-1,3,5-triazin-2-amine
SMILESCCCOc1nc(NC)nc(Sc2ncccc2Cl)n1
InChIInChI=1S/C12H14ClN5OS/c1-3-7-19-11-16-10(14-2)17-12(18-11)20-9-8(13)5-4-6-15-9/h4-6H,3,7H2,1-2H3,(H,14,16,17,18)
InChIKeyRYQDEQUFBOCUIG-UHFFFAOYSA-N
XLogP2.90
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.80
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-2-pyridinyl)sulfanyl]-N-methyl-6-propoxy-1,3,5-triazin-2-amine?
The IUPAC name of 4-[(3-chloro-2-pyridinyl)sulfanyl]-N-methyl-6-propoxy-1,3,5-triazin-2-amine (CID 80890630) is 4-[(3-chloro-2-pyridinyl)sulfanyl]-N-methyl-6-propoxy-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[(3-chloro-2-pyridinyl)sulfanyl]-N-methyl-6-propoxy-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[(3-chloro-2-pyridinyl)sulfanyl]-N-methyl-6-propoxy-1,3,5-triazin-2-amine is CCCOc1nc(NC)nc(Sc2ncccc2Cl)n1.
What is the InChIKey of 4-[(3-chloro-2-pyridinyl)sulfanyl]-N-methyl-6-propoxy-1,3,5-triazin-2-amine?
The InChIKey is RYQDEQUFBOCUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5OS/c1-3-7-19-11-16-10(14-2)17-12(18-11)20-9-8(13)5-4-6-15-9/h4-6H,3,7H2,1-2H3,(H,14,16,17,18).
What are the key properties of 4-[(3-chloro-2-pyridinyl)sulfanyl]-N-methyl-6-propoxy-1,3,5-triazin-2-amine?
4-[(3-chloro-2-pyridinyl)sulfanyl]-N-methyl-6-propoxy-1,3,5-triazin-2-amine has a molecular weight of 311.80 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-2-pyridinyl)sulfanyl]-N-methyl-6-propoxy-1,3,5-triazin-2-amine is sourced from PubChem (CID 80890630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).