2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone

C14H18N6OS2 — CID 1429070

IUPAC2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCn1c(CSc2ncccn2)nnc1SCC(=O)N1CCCC1
InChIInChI=1S/C14H18N6OS2/c1-19-11(9-22-13-15-5-4-6-16-13)17-18-14(19)23-10-12(21)20-7-2-3-8-20/h4-6H,2-3,7-10H2,1H3
InChIKeyHBQRYBMEJWZHRZ-UHFFFAOYSA-N
MW350.47 g/mol
LogP1.61
Rot. Bonds6

About 2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone

2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 1429070) has the molecular formula C14H18N6OS2 and a molecular weight of 350.47 g/mol. Its IUPAC name is 2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID1429070
Molecular FormulaC14H18N6OS2
Molecular Weight350.47 g/mol
Exact Mass350.10
IUPAC Name2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCn1c(CSc2ncccn2)nnc1SCC(=O)N1CCCC1
InChIInChI=1S/C14H18N6OS2/c1-19-11(9-22-13-15-5-4-6-16-13)17-18-14(19)23-10-12(21)20-7-2-3-8-20/h4-6H,2-3,7-10H2,1H3
InChIKeyHBQRYBMEJWZHRZ-UHFFFAOYSA-N
XLogP1.61
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone with MolForge

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Related Compounds

2-(Pyrimidin-2-ylthio)-1-(pyrrolidin-1-yl)ethanone
CID 1084805
2-[(5-Ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine
CID 2145071
2-[(4-Methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine
CID 2145072
1-Azepan-1-yl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)-ethanone
CID 647378
1-(4-Methyl-piperidin-1-yl)-2-[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-ethanone
CID 649056
1-[4-Cyclohexyl-5-(pyrimidin-2-ylsulfanylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-propan-2-one
CID 652604
2-[(5-Butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine
CID 2145073
2-[(4-Methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1429056
N,N-diethyl-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1429068
1-(2,6-Dimethyl-piperidin-1-yl)-2-[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-ethanone
CID 645198
2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 1429102
2-[(5-butyl-4H-1,2,4-triazol-3-yl)thio]-N-2-pyrimidinylacetamide
CID 2171386

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (CID 1429070) is 2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is Cn1c(CSc2ncccn2)nnc1SCC(=O)N1CCCC1.
What is the InChIKey of 2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is HBQRYBMEJWZHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6OS2/c1-19-11(9-22-13-15-5-4-6-16-13)17-18-14(19)23-10-12(21)20-7-2-3-8-20/h4-6H,2-3,7-10H2,1H3.
What are the key properties of 2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 350.47 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 1429070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).