2-benzylsulfanyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole

C17H16N6S3 — CID 1018100

IUPAC2-benzylsulfanyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole
SMILESCc1cc(C)n2nc(SCc3nnc(SCc4ccccc4)s3)nc2n1
InChIInChI=1S/C17H16N6S3/c1-11-8-12(2)23-15(18-11)19-16(22-23)24-10-14-20-21-17(26-14)25-9-13-6-4-3-5-7-13/h3-8H,9-10H2,1-2H3
InChIKeyTZYIETQVFMPXQR-UHFFFAOYSA-N
MW400.56 g/mol
LogP4.18
Rot. Bonds6

About 2-benzylsulfanyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole

2-benzylsulfanyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole (PubChem CID 1018100) has the molecular formula C17H16N6S3 and a molecular weight of 400.56 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-benzylsulfanyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole
PubChem CID1018100
Molecular FormulaC17H16N6S3
Molecular Weight400.56 g/mol
Exact Mass400.06
IUPAC Name2-benzylsulfanyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole
SMILESCc1cc(C)n2nc(SCc3nnc(SCc4ccccc4)s3)nc2n1
InChIInChI=1S/C17H16N6S3/c1-11-8-12(2)23-15(18-11)19-16(22-23)24-10-14-20-21-17(26-14)25-9-13-6-4-3-5-7-13/h3-8H,9-10H2,1-2H3
InChIKeyTZYIETQVFMPXQR-UHFFFAOYSA-N
XLogP4.18
TPSA68.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole?
The IUPAC name of 2-benzylsulfanyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole (CID 1018100) is 2-benzylsulfanyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-benzylsulfanyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-benzylsulfanyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole is Cc1cc(C)n2nc(SCc3nnc(SCc4ccccc4)s3)nc2n1.
What is the InChIKey of 2-benzylsulfanyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole?
The InChIKey is TZYIETQVFMPXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6S3/c1-11-8-12(2)23-15(18-11)19-16(22-23)24-10-14-20-21-17(26-14)25-9-13-6-4-3-5-7-13/h3-8H,9-10H2,1-2H3.
What are the key properties of 2-benzylsulfanyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole?
2-benzylsulfanyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole has a molecular weight of 400.56 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole is sourced from PubChem (CID 1018100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).