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

C18H18N6S3 — CID 1018103

IUPAC2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole
SMILESCc1cc(C)n2nc(SCc3nnc(SCc4ccccc4C)s3)nc2n1
InChIInChI=1S/C18H18N6S3/c1-11-6-4-5-7-14(11)9-26-18-22-21-15(27-18)10-25-17-20-16-19-12(2)8-13(3)24(16)23-17/h4-8H,9-10H2,1-3H3
InChIKeyQZSVUWSIYNPVEC-UHFFFAOYSA-N
MW414.59 g/mol
LogP4.49
Rot. Bonds6

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

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole (PubChem CID 1018103) has the molecular formula C18H18N6S3 and a molecular weight of 414.59 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole
PubChem CID1018103
Molecular FormulaC18H18N6S3
Molecular Weight414.59 g/mol
Exact Mass414.08
IUPAC Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole
SMILESCc1cc(C)n2nc(SCc3nnc(SCc4ccccc4C)s3)nc2n1
InChIInChI=1S/C18H18N6S3/c1-11-6-4-5-7-14(11)9-26-18-22-21-15(27-18)10-25-17-20-16-19-12(2)8-13(3)24(16)23-17/h4-8H,9-10H2,1-3H3
InChIKeyQZSVUWSIYNPVEC-UHFFFAOYSA-N
XLogP4.49
TPSA68.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole?
The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole (CID 1018103) is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole is Cc1cc(C)n2nc(SCc3nnc(SCc4ccccc4C)s3)nc2n1.
What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole?
The InChIKey is QZSVUWSIYNPVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6S3/c1-11-6-4-5-7-14(11)9-26-18-22-21-15(27-18)10-25-17-20-16-19-12(2)8-13(3)24(16)23-17/h4-8H,9-10H2,1-3H3.
What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole?
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole has a molecular weight of 414.59 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole is sourced from PubChem (CID 1018103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).