5-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C15H13N7OS — CID 22577376

IUPAC5-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cccc(-c2nc(SCc3cc(=O)n4[nH]cnc4n3)n[nH]2)c1
InChIInChI=1S/C15H13N7OS/c1-9-3-2-4-10(5-9)13-19-15(21-20-13)24-7-11-6-12(23)22-14(18-11)16-8-17-22/h2-6,8H,7H2,1H3,(H,16,17,18)(H,19,20,21)
InChIKeyYVDJQDGBNFBPBP-UHFFFAOYSA-N
MW339.38 g/mol
LogP1.80
Rot. Bonds4

About 5-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 22577376) has the molecular formula C15H13N7OS and a molecular weight of 339.38 g/mol. Its IUPAC name is 5-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID22577376
Molecular FormulaC15H13N7OS
Molecular Weight339.38 g/mol
Exact Mass339.09
IUPAC Name5-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cccc(-c2nc(SCc3cc(=O)n4[nH]cnc4n3)n[nH]2)c1
InChIInChI=1S/C15H13N7OS/c1-9-3-2-4-10(5-9)13-19-15(21-20-13)24-7-11-6-12(23)22-14(18-11)16-8-17-22/h2-6,8H,7H2,1H3,(H,16,17,18)(H,19,20,21)
InChIKeyYVDJQDGBNFBPBP-UHFFFAOYSA-N
XLogP1.80
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-(3-methylphenyl)-3-(2-methylpropylsulfanyl)-1H-1,2,4-triazole
CID 834033
1-(4-methylphenyl)-2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 92644495
5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 17160035
2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 41133422
5-[(7-bromo-1,3-benzothiazol-2-yl)sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 167925942
7-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 3251293
7-[[5-(3-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 20938980
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 7537985
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 51174171
2-(2,4-dichlorophenyl)-5-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 92644593
N-(3-methoxyphenyl)-2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3925681
2-methyl-5-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazine
CID 71933635

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 22577376) is 5-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1cccc(-c2nc(SCc3cc(=O)n4[nH]cnc4n3)n[nH]2)c1.
What is the InChIKey of 5-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is YVDJQDGBNFBPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N7OS/c1-9-3-2-4-10(5-9)13-19-15(21-20-13)24-7-11-6-12(23)22-14(18-11)16-8-17-22/h2-6,8H,7H2,1H3,(H,16,17,18)(H,19,20,21).
What are the key properties of 5-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 339.38 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 22577376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).