3-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-5-methyl-1,2,4-triazol-4-amine

C17H16N6OS2 — CID 133278873

IUPAC3-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-5-methyl-1,2,4-triazol-4-amine
SMILESCOCc1nc(Sc2nnc(C)n2N)c2c(-c3ccccc3)csc2n1
InChIInChI=1S/C17H16N6OS2/c1-10-21-22-17(23(10)18)26-16-14-12(11-6-4-3-5-7-11)9-25-15(14)19-13(20-16)8-24-2/h3-7,9H,8,18H2,1-2H3
InChIKeyJUPWWEGDNINJAC-UHFFFAOYSA-N
MW384.49 g/mol
LogP3.27
Rot. Bonds5

About 3-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-5-methyl-1,2,4-triazol-4-amine

3-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-5-methyl-1,2,4-triazol-4-amine (PubChem CID 133278873) has the molecular formula C17H16N6OS2 and a molecular weight of 384.49 g/mol. Its IUPAC name is 3-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-5-methyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-5-methyl-1,2,4-triazol-4-amine
PubChem CID133278873
Molecular FormulaC17H16N6OS2
Molecular Weight384.49 g/mol
Exact Mass384.08
IUPAC Name3-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-5-methyl-1,2,4-triazol-4-amine
SMILESCOCc1nc(Sc2nnc(C)n2N)c2c(-c3ccccc3)csc2n1
InChIInChI=1S/C17H16N6OS2/c1-10-21-22-17(23(10)18)26-16-14-12(11-6-4-3-5-7-11)9-25-15(14)19-13(20-16)8-24-2/h3-7,9H,8,18H2,1-2H3
InChIKeyJUPWWEGDNINJAC-UHFFFAOYSA-N
XLogP3.27
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.49
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-5-methyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-5-methyl-1,2,4-triazol-4-amine (CID 133278873) is 3-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-5-methyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-5-methyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-5-methyl-1,2,4-triazol-4-amine is COCc1nc(Sc2nnc(C)n2N)c2c(-c3ccccc3)csc2n1.
What is the InChIKey of 3-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-5-methyl-1,2,4-triazol-4-amine?
The InChIKey is JUPWWEGDNINJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6OS2/c1-10-21-22-17(23(10)18)26-16-14-12(11-6-4-3-5-7-11)9-25-15(14)19-13(20-16)8-24-2/h3-7,9H,8,18H2,1-2H3.
What are the key properties of 3-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-5-methyl-1,2,4-triazol-4-amine?
3-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-5-methyl-1,2,4-triazol-4-amine has a molecular weight of 384.49 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-5-methyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 133278873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).