7-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C17H18N6O2S2 — CID 46482501

IUPAC7-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nn2c(=O)cc(CSc3nnc(-c4ccco4)n3CC(C)C)nc2s1
InChIInChI=1S/C17H18N6O2S2/c1-10(2)8-22-15(13-5-4-6-25-13)19-20-17(22)26-9-12-7-14(24)23-16(18-12)27-11(3)21-23/h4-7,10H,8-9H2,1-3H3
InChIKeyFBKWWIFQCKXZNL-UHFFFAOYSA-N
MW402.51 g/mol
LogP3.26
Rot. Bonds6

About 7-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 46482501) has the molecular formula C17H18N6O2S2 and a molecular weight of 402.51 g/mol. Its IUPAC name is 7-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID46482501
Molecular FormulaC17H18N6O2S2
Molecular Weight402.51 g/mol
Exact Mass402.09
IUPAC Name7-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nn2c(=O)cc(CSc3nnc(-c4ccco4)n3CC(C)C)nc2s1
InChIInChI=1S/C17H18N6O2S2/c1-10(2)8-22-15(13-5-4-6-25-13)19-20-17(22)26-9-12-7-14(24)23-16(18-12)27-11(3)21-23/h4-7,10H,8-9H2,1-3H3
InChIKeyFBKWWIFQCKXZNL-UHFFFAOYSA-N
XLogP3.26
TPSA91.11 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 7-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one with MolForge

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Related Compounds

N-[4-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 31625624
2-methyl-7-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46482483
4-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 16513587
3-[(2-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazole
CID 112776960
2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 84603280
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 8889371
5-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 51173934
methyl 5-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate
CID 84603283
3-(furan-2-yl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 112776955
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 51173880
1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16513651
2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 84603271

Frequently Asked Questions

What is the IUPAC name of 7-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 46482501) is 7-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1nn2c(=O)cc(CSc3nnc(-c4ccco4)n3CC(C)C)nc2s1.
What is the InChIKey of 7-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is FBKWWIFQCKXZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2S2/c1-10(2)8-22-15(13-5-4-6-25-13)19-20-17(22)26-9-12-7-14(24)23-16(18-12)27-11(3)21-23/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 7-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 402.51 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 46482501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).