(3E)-1-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one

C27H27N5OS — CID 98555600

IUPAC(3E)-1-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
SMILESCN1/C(=C/C(=O)CSc2nnc(Cc3cccc4ccccc34)n2N)C(C)(C)c2ccccc21
InChIInChI=1S/C27H27N5OS/c1-27(2)22-13-6-7-14-23(22)31(3)24(27)16-20(33)17-34-26-30-29-25(32(26)28)15-19-11-8-10-18-9-4-5-12-21(18)19/h4-14,16H,15,17,28H2,1-3H3/b24-16+
InChIKeyDBEUZHMOBZIXHG-LFVJCYFKSA-N
MW469.61 g/mol
LogP4.71
Rot. Bonds6

About (3E)-1-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one

(3E)-1-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (PubChem CID 98555600) has the molecular formula C27H27N5OS and a molecular weight of 469.61 g/mol. Its IUPAC name is (3E)-1-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one.

Molecular Properties

Compound Name(3E)-1-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
PubChem CID98555600
Molecular FormulaC27H27N5OS
Molecular Weight469.61 g/mol
Exact Mass469.19
IUPAC Name(3E)-1-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
SMILESCN1/C(=C/C(=O)CSc2nnc(Cc3cccc4ccccc34)n2N)C(C)(C)c2ccccc21
InChIInChI=1S/C27H27N5OS/c1-27(2)22-13-6-7-14-23(22)31(3)24(27)16-20(33)17-34-26-30-29-25(32(26)28)15-19-11-8-10-18-9-4-5-12-21(18)19/h4-14,16H,15,17,28H2,1-3H3/b24-16+
InChIKeyDBEUZHMOBZIXHG-LFVJCYFKSA-N
XLogP4.71
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3E)-1-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 3272421
2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 2410571
2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-3-phenylquinazolin-4-one
CID 5036673
2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 2365136
(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butanamide
CID 2330522
(3E)-1-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 97428990
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
3-amino-2-[2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile
CID 3490575
2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 2459885
(3Z)-1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 27629051
2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 2409869
2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2456929

Frequently Asked Questions

What is the IUPAC name of (3E)-1-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The IUPAC name of (3E)-1-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (CID 98555600) is (3E)-1-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one.
What is the SMILES notation for (3E)-1-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The canonical SMILES for (3E)-1-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one is CN1/C(=C/C(=O)CSc2nnc(Cc3cccc4ccccc34)n2N)C(C)(C)c2ccccc21.
What is the InChIKey of (3E)-1-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The InChIKey is DBEUZHMOBZIXHG-LFVJCYFKSA-N. The full InChI is InChI=1S/C27H27N5OS/c1-27(2)22-13-6-7-14-23(22)31(3)24(27)16-20(33)17-34-26-30-29-25(32(26)28)15-19-11-8-10-18-9-4-5-12-21(18)19/h4-14,16H,15,17,28H2,1-3H3/b24-16+.
What are the key properties of (3E)-1-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
(3E)-1-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one has a molecular weight of 469.61 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one is sourced from PubChem (CID 98555600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).