2-[(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]-5-methyl-1,3,4-thiadiazole

C10H11ClN6S2 — CID 62867222

IUPAC2-[(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(Sc2nc(Cl)nc(N3CCCC3)n2)s1
InChIInChI=1S/C10H11ClN6S2/c1-6-15-16-10(18-6)19-9-13-7(11)12-8(14-9)17-4-2-3-5-17/h2-5H2,1H3
InChIKeyFEDNMOQFWMLTMO-UHFFFAOYSA-N
MW314.83 g/mol
LogP2.44
Rot. Bonds3

About 2-[(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]-5-methyl-1,3,4-thiadiazole

2-[(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]-5-methyl-1,3,4-thiadiazole (PubChem CID 62867222) has the molecular formula C10H11ClN6S2 and a molecular weight of 314.83 g/mol. Its IUPAC name is 2-[(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]-5-methyl-1,3,4-thiadiazole
PubChem CID62867222
Molecular FormulaC10H11ClN6S2
Molecular Weight314.83 g/mol
Exact Mass314.02
IUPAC Name2-[(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(Sc2nc(Cl)nc(N3CCCC3)n2)s1
InChIInChI=1S/C10H11ClN6S2/c1-6-15-16-10(18-6)19-9-13-7(11)12-8(14-9)17-4-2-3-5-17/h2-5H2,1H3
InChIKeyFEDNMOQFWMLTMO-UHFFFAOYSA-N
XLogP2.44
TPSA67.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.83
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-[(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]-5-methyl-1,3,4-thiadiazole (CID 62867222) is 2-[(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]-5-methyl-1,3,4-thiadiazole is Cc1nnc(Sc2nc(Cl)nc(N3CCCC3)n2)s1.
What is the InChIKey of 2-[(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]-5-methyl-1,3,4-thiadiazole?
The InChIKey is FEDNMOQFWMLTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN6S2/c1-6-15-16-10(18-6)19-9-13-7(11)12-8(14-9)17-4-2-3-5-17/h2-5H2,1H3.
What are the key properties of 2-[(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]-5-methyl-1,3,4-thiadiazole?
2-[(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]-5-methyl-1,3,4-thiadiazole has a molecular weight of 314.83 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)sulfanyl]-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 62867222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).