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

C17H15N5O2S2 — CID 8002578

IUPAC7-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1csc2nc(CSc3n[nH]c(=O)n3Cc3ccccc3)cc(=O)n12
InChIInChI=1S/C17H15N5O2S2/c1-11-9-25-16-18-13(7-14(23)22(11)16)10-26-17-20-19-15(24)21(17)8-12-5-3-2-4-6-12/h2-7,9H,8,10H2,1H3,(H,19,24)
InChIKeyDUZFYUNVDFKCQC-UHFFFAOYSA-N
MW385.47 g/mol
LogP2.29
Rot. Bonds5

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

7-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 8002578) has the molecular formula C17H15N5O2S2 and a molecular weight of 385.47 g/mol. Its IUPAC name is 7-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID8002578
Molecular FormulaC17H15N5O2S2
Molecular Weight385.47 g/mol
Exact Mass385.07
IUPAC Name7-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1csc2nc(CSc3n[nH]c(=O)n3Cc3ccccc3)cc(=O)n12
InChIInChI=1S/C17H15N5O2S2/c1-11-9-25-16-18-13(7-14(23)22(11)16)10-26-17-20-19-15(24)21(17)8-12-5-3-2-4-6-12/h2-7,9H,8,10H2,1H3,(H,19,24)
InChIKeyDUZFYUNVDFKCQC-UHFFFAOYSA-N
XLogP2.29
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 8002578) is 7-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1csc2nc(CSc3n[nH]c(=O)n3Cc3ccccc3)cc(=O)n12.
What is the InChIKey of 7-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is DUZFYUNVDFKCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2S2/c1-11-9-25-16-18-13(7-14(23)22(11)16)10-26-17-20-19-15(24)21(17)8-12-5-3-2-4-6-12/h2-7,9H,8,10H2,1H3,(H,19,24).
What are the key properties of 7-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 385.47 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 8002578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).