2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone

C26H29N5O2S — CID 3660698

IUPAC2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSc2nnc(Cc3cccc4ccccc34)n2N)c(C)n1CC1CCCO1
InChIInChI=1S/C26H29N5O2S/c1-17-13-23(18(2)30(17)15-21-10-6-12-33-21)24(32)16-34-26-29-28-25(31(26)27)14-20-9-5-8-19-7-3-4-11-22(19)20/h3-5,7-9,11,13,21H,6,10,12,14-16,27H2,1-2H3
InChIKeyHHGGGNKCDBVHLS-UHFFFAOYSA-N
MW475.62 g/mol
LogP4.31
Rot. Bonds8

About 2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone

2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone (PubChem CID 3660698) has the molecular formula C26H29N5O2S and a molecular weight of 475.62 g/mol. Its IUPAC name is 2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone
PubChem CID3660698
Molecular FormulaC26H29N5O2S
Molecular Weight475.62 g/mol
Exact Mass475.20
IUPAC Name2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSc2nnc(Cc3cccc4ccccc34)n2N)c(C)n1CC1CCCO1
InChIInChI=1S/C26H29N5O2S/c1-17-13-23(18(2)30(17)15-21-10-6-12-33-21)24(32)16-34-26-29-28-25(31(26)27)14-20-9-5-8-19-7-3-4-11-22(19)20/h3-5,7-9,11,13,21H,6,10,12,14-16,27H2,1-2H3
InChIKeyHHGGGNKCDBVHLS-UHFFFAOYSA-N
XLogP4.31
TPSA87.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone
CID 2472712
2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 40782623
1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4241591
1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 4880642
2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2485299
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] naphthalene-1-carboxylate
CID 2659525
1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2122586
1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3898932
(2S)-2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 51439041
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone
CID 8723164
1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2540942
2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 2459890

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone?
The IUPAC name of 2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone (CID 3660698) is 2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone?
The canonical SMILES for 2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone is Cc1cc(C(=O)CSc2nnc(Cc3cccc4ccccc34)n2N)c(C)n1CC1CCCO1.
What is the InChIKey of 2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone?
The InChIKey is HHGGGNKCDBVHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2S/c1-17-13-23(18(2)30(17)15-21-10-6-12-33-21)24(32)16-34-26-29-28-25(31(26)27)14-20-9-5-8-19-7-3-4-11-22(19)20/h3-5,7-9,11,13,21H,6,10,12,14-16,27H2,1-2H3.
What are the key properties of 2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone?
2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone has a molecular weight of 475.62 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 3660698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).