4-amino-3-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one

C17H25N5O2S — CID 2543712

IUPAC4-amino-3-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one
SMILESCc1nnc(SCC(=O)c2cc(C)n(CCC(C)C)c2C)n(N)c1=O
InChIInChI=1S/C17H25N5O2S/c1-10(2)6-7-21-11(3)8-14(13(21)5)15(23)9-25-17-20-19-12(4)16(24)22(17)18/h8,10H,6-7,9,18H2,1-5H3
InChIKeyDJJWTOLKOQFOPO-UHFFFAOYSA-N
MW363.49 g/mol
LogP2.10
Rot. Bonds7

About 4-amino-3-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one

4-amino-3-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one (PubChem CID 2543712) has the molecular formula C17H25N5O2S and a molecular weight of 363.49 g/mol. Its IUPAC name is 4-amino-3-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-3-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one
PubChem CID2543712
Molecular FormulaC17H25N5O2S
Molecular Weight363.49 g/mol
Exact Mass363.17
IUPAC Name4-amino-3-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one
SMILESCc1nnc(SCC(=O)c2cc(C)n(CCC(C)C)c2C)n(N)c1=O
InChIInChI=1S/C17H25N5O2S/c1-10(2)6-7-21-11(3)8-14(13(21)5)15(23)9-25-17-20-19-12(4)16(24)22(17)18/h8,10H,6-7,9,18H2,1-5H3
InChIKeyDJJWTOLKOQFOPO-UHFFFAOYSA-N
XLogP2.10
TPSA95.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-3-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one (CID 2543712) is 4-amino-3-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-3-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-3-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one is Cc1nnc(SCC(=O)c2cc(C)n(CCC(C)C)c2C)n(N)c1=O.
What is the InChIKey of 4-amino-3-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one?
The InChIKey is DJJWTOLKOQFOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2S/c1-10(2)6-7-21-11(3)8-14(13(21)5)15(23)9-25-17-20-19-12(4)16(24)22(17)18/h8,10H,6-7,9,18H2,1-5H3.
What are the key properties of 4-amino-3-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one?
4-amino-3-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one has a molecular weight of 363.49 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one is sourced from PubChem (CID 2543712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).