N-ethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine

C12H17N7S2 — CID 80873508

IUPACN-ethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
SMILESCCNc1nc(Sc2nnc(C)s2)nc(N2CCCC2)n1
InChIInChI=1S/C12H17N7S2/c1-3-13-9-14-10(19-6-4-5-7-19)16-11(15-9)21-12-18-17-8(2)20-12/h3-7H2,1-2H3,(H,13,14,15,16)
InChIKeyYLPCIBRFIYTDQW-UHFFFAOYSA-N
MW323.45 g/mol
LogP2.21
Rot. Bonds5

About N-ethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine

N-ethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine (PubChem CID 80873508) has the molecular formula C12H17N7S2 and a molecular weight of 323.45 g/mol. Its IUPAC name is N-ethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-ethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
PubChem CID80873508
Molecular FormulaC12H17N7S2
Molecular Weight323.45 g/mol
Exact Mass323.10
IUPAC NameN-ethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
SMILESCCNc1nc(Sc2nnc(C)s2)nc(N2CCCC2)n1
InChIInChI=1S/C12H17N7S2/c1-3-13-9-14-10(19-6-4-5-7-19)16-11(15-9)21-12-18-17-8(2)20-12/h3-7H2,1-2H3,(H,13,14,15,16)
InChIKeyYLPCIBRFIYTDQW-UHFFFAOYSA-N
XLogP2.21
TPSA79.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.45
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine?
The IUPAC name of N-ethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine (CID 80873508) is N-ethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for N-ethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine?
The canonical SMILES for N-ethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine is CCNc1nc(Sc2nnc(C)s2)nc(N2CCCC2)n1.
What is the InChIKey of N-ethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine?
The InChIKey is YLPCIBRFIYTDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N7S2/c1-3-13-9-14-10(19-6-4-5-7-19)16-11(15-9)21-12-18-17-8(2)20-12/h3-7H2,1-2H3,(H,13,14,15,16).
What are the key properties of N-ethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine?
N-ethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine has a molecular weight of 323.45 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 80873508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).