2-chloro-4-(2-methylbutylsulfanyl)-6-pyrrolidin-1-yl-1,3,5-triazine

C12H19ClN4S — CID 107751243

IUPAC2-chloro-4-(2-methylbutylsulfanyl)-6-pyrrolidin-1-yl-1,3,5-triazine
SMILESCCC(C)CSc1nc(Cl)nc(N2CCCC2)n1
InChIInChI=1S/C12H19ClN4S/c1-3-9(2)8-18-12-15-10(13)14-11(16-12)17-6-4-5-7-17/h9H,3-8H2,1-2H3
InChIKeyXFRKBACHCKFDNL-UHFFFAOYSA-N
MW286.83 g/mol
LogP3.26
Rot. Bonds5

About 2-chloro-4-(2-methylbutylsulfanyl)-6-pyrrolidin-1-yl-1,3,5-triazine

2-chloro-4-(2-methylbutylsulfanyl)-6-pyrrolidin-1-yl-1,3,5-triazine (PubChem CID 107751243) has the molecular formula C12H19ClN4S and a molecular weight of 286.83 g/mol. Its IUPAC name is 2-chloro-4-(2-methylbutylsulfanyl)-6-pyrrolidin-1-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4-(2-methylbutylsulfanyl)-6-pyrrolidin-1-yl-1,3,5-triazine
PubChem CID107751243
Molecular FormulaC12H19ClN4S
Molecular Weight286.83 g/mol
Exact Mass286.10
IUPAC Name2-chloro-4-(2-methylbutylsulfanyl)-6-pyrrolidin-1-yl-1,3,5-triazine
SMILESCCC(C)CSc1nc(Cl)nc(N2CCCC2)n1
InChIInChI=1S/C12H19ClN4S/c1-3-9(2)8-18-12-15-10(13)14-11(16-12)17-6-4-5-7-17/h9H,3-8H2,1-2H3
InChIKeyXFRKBACHCKFDNL-UHFFFAOYSA-N
XLogP3.26
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.83
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-4-(2-methylpropylsulfanyl)-6-piperidin-1-yl-1,3,5-triazine
CID 62868055
2,4-dichloro-6-(2-methylbutylsulfanyl)-1,3,5-triazine
CID 107751258
4-(4-chloro-6-ethylsulfanyl-1,3,5-triazin-2-yl)morpholine
CID 62866324
3-[(4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]butan-1-ol
CID 66136130
4-chloro-N-methyl-6-(2-methylbutylsulfanyl)-1,3,5-triazin-2-amine
CID 107765701
4-chloro-N-ethyl-6-(2-methylbutylsulfanyl)-1,3,5-triazin-2-amine
CID 107765830
2-benzylsulfanyl-4-chloro-6-piperidin-1-yl-1,3,5-triazine
CID 62867380
methyl 3-[(4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]propanoate
CID 62867902
4-(4-chloro-6-propylsulfanyl-1,3,5-triazin-2-yl)morpholine
CID 62867376
3-[(4,6-dichloro-1,3,5-triazin-2-yl)sulfanyl]-2-methylpropan-1-ol
CID 66105828
2-butyl-4-chloro-6-piperidin-1-yl-1,3,5-triazine
CID 106659250
2-chloro-4-(4-propylpiperidin-1-yl)-6-pyrrolidin-1-yl-1,3,5-triazine
CID 62864514

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-methylbutylsulfanyl)-6-pyrrolidin-1-yl-1,3,5-triazine?
The IUPAC name of 2-chloro-4-(2-methylbutylsulfanyl)-6-pyrrolidin-1-yl-1,3,5-triazine (CID 107751243) is 2-chloro-4-(2-methylbutylsulfanyl)-6-pyrrolidin-1-yl-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4-(2-methylbutylsulfanyl)-6-pyrrolidin-1-yl-1,3,5-triazine?
The canonical SMILES for 2-chloro-4-(2-methylbutylsulfanyl)-6-pyrrolidin-1-yl-1,3,5-triazine is CCC(C)CSc1nc(Cl)nc(N2CCCC2)n1.
What is the InChIKey of 2-chloro-4-(2-methylbutylsulfanyl)-6-pyrrolidin-1-yl-1,3,5-triazine?
The InChIKey is XFRKBACHCKFDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN4S/c1-3-9(2)8-18-12-15-10(13)14-11(16-12)17-6-4-5-7-17/h9H,3-8H2,1-2H3.
What are the key properties of 2-chloro-4-(2-methylbutylsulfanyl)-6-pyrrolidin-1-yl-1,3,5-triazine?
2-chloro-4-(2-methylbutylsulfanyl)-6-pyrrolidin-1-yl-1,3,5-triazine has a molecular weight of 286.83 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-methylbutylsulfanyl)-6-pyrrolidin-1-yl-1,3,5-triazine is sourced from PubChem (CID 107751243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).