6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C16H14N6S2 — CID 4611016

IUPAC6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1cc(C)nc(SCc2nn3c(-c4ccccc4)nnc3s2)n1
InChIInChI=1S/C16H14N6S2/c1-10-8-11(2)18-15(17-10)23-9-13-21-22-14(19-20-16(22)24-13)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3
InChIKeyMLNMBHSLSCNMNY-UHFFFAOYSA-N
MW354.46 g/mol
LogP3.55
Rot. Bonds4

About 6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 4611016) has the molecular formula C16H14N6S2 and a molecular weight of 354.46 g/mol. Its IUPAC name is 6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID4611016
Molecular FormulaC16H14N6S2
Molecular Weight354.46 g/mol
Exact Mass354.07
IUPAC Name6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1cc(C)nc(SCc2nn3c(-c4ccccc4)nnc3s2)n1
InChIInChI=1S/C16H14N6S2/c1-10-8-11(2)18-15(17-10)23-9-13-21-22-14(19-20-16(22)24-13)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3
InChIKeyMLNMBHSLSCNMNY-UHFFFAOYSA-N
XLogP3.55
TPSA68.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 4611016) is 6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1cc(C)nc(SCc2nn3c(-c4ccccc4)nnc3s2)n1.
What is the InChIKey of 6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is MLNMBHSLSCNMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6S2/c1-10-8-11(2)18-15(17-10)23-9-13-21-22-14(19-20-16(22)24-13)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3.
What are the key properties of 6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 354.46 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 4611016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).