7-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C15H13N5OS3 — CID 7742448

IUPAC7-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCn1c(Cc2cccs2)nnc1SCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C15H13N5OS3/c1-19-12(8-11-3-2-5-22-11)17-18-15(19)24-9-10-7-13(21)20-4-6-23-14(20)16-10/h2-7H,8-9H2,1H3
InChIKeyYCMRXHIQQORZEX-UHFFFAOYSA-N
MW375.50 g/mol
LogP2.83
Rot. Bonds5

About 7-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 7742448) has the molecular formula C15H13N5OS3 and a molecular weight of 375.50 g/mol. Its IUPAC name is 7-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID7742448
Molecular FormulaC15H13N5OS3
Molecular Weight375.50 g/mol
Exact Mass375.03
IUPAC Name7-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCn1c(Cc2cccs2)nnc1SCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C15H13N5OS3/c1-19-12(8-11-3-2-5-22-11)17-18-15(19)24-9-10-7-13(21)20-4-6-23-14(20)16-10/h2-7H,8-9H2,1H3
InChIKeyYCMRXHIQQORZEX-UHFFFAOYSA-N
XLogP2.83
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 7742448) is 7-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cn1c(Cc2cccs2)nnc1SCc1cc(=O)n2ccsc2n1.
What is the InChIKey of 7-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is YCMRXHIQQORZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5OS3/c1-19-12(8-11-3-2-5-22-11)17-18-15(19)24-9-10-7-13(21)20-4-6-23-14(20)16-10/h2-7H,8-9H2,1H3.
What are the key properties of 7-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 375.50 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 7742448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).