2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(7-ethyl-1H-indol-3-yl)ethanone

C19H18N6OS — CID 2453671

IUPAC2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(7-ethyl-1H-indol-3-yl)ethanone
SMILESCCc1cccc2c(C(=O)CSc3nnc(-c4cccnc4)n3N)c[nH]c12
InChIInChI=1S/C19H18N6OS/c1-2-12-5-3-7-14-15(10-22-17(12)14)16(26)11-27-19-24-23-18(25(19)20)13-6-4-8-21-9-13/h3-10,22H,2,11,20H2,1H3
InChIKeyODHPOVXXDQPMDO-UHFFFAOYSA-N
MW378.46 g/mol
LogP3.07
Rot. Bonds6

About 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(7-ethyl-1H-indol-3-yl)ethanone

2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(7-ethyl-1H-indol-3-yl)ethanone (PubChem CID 2453671) has the molecular formula C19H18N6OS and a molecular weight of 378.46 g/mol. Its IUPAC name is 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(7-ethyl-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(7-ethyl-1H-indol-3-yl)ethanone
PubChem CID2453671
Molecular FormulaC19H18N6OS
Molecular Weight378.46 g/mol
Exact Mass378.13
IUPAC Name2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(7-ethyl-1H-indol-3-yl)ethanone
SMILESCCc1cccc2c(C(=O)CSc3nnc(-c4cccnc4)n3N)c[nH]c12
InChIInChI=1S/C19H18N6OS/c1-2-12-5-3-7-14-15(10-22-17(12)14)16(26)11-27-19-24-23-18(25(19)20)13-6-4-8-21-9-13/h3-10,22H,2,11,20H2,1H3
InChIKeyODHPOVXXDQPMDO-UHFFFAOYSA-N
XLogP3.07
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(7-ethyl-1H-indol-3-yl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-(7-ethyl-1H-indol-3-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4814255
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(7-ethyl-1H-indol-3-yl)ethanone
CID 4821281
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(7-ethyl-1H-indol-3-yl)ethanone
CID 7660911
1-(7-ethyl-1H-indol-3-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2503309
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(7-ethyl-1H-indol-3-yl)ethanone
CID 17486915
2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 7992885
2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(prop-2-enyl)acetamide
CID 9408132
2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 2390538
4-butyl-1-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16516932
ethyl 2-[[2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7579576
2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-benzyl-N-propan-2-ylacetamide
CID 7991627
ethyl 2-[2-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 2106715

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(7-ethyl-1H-indol-3-yl)ethanone?
The IUPAC name of 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(7-ethyl-1H-indol-3-yl)ethanone (CID 2453671) is 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(7-ethyl-1H-indol-3-yl)ethanone.
What is the SMILES notation for 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(7-ethyl-1H-indol-3-yl)ethanone?
The canonical SMILES for 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(7-ethyl-1H-indol-3-yl)ethanone is CCc1cccc2c(C(=O)CSc3nnc(-c4cccnc4)n3N)c[nH]c12.
What is the InChIKey of 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(7-ethyl-1H-indol-3-yl)ethanone?
The InChIKey is ODHPOVXXDQPMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6OS/c1-2-12-5-3-7-14-15(10-22-17(12)14)16(26)11-27-19-24-23-18(25(19)20)13-6-4-8-21-9-13/h3-10,22H,2,11,20H2,1H3.
What are the key properties of 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(7-ethyl-1H-indol-3-yl)ethanone?
2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(7-ethyl-1H-indol-3-yl)ethanone has a molecular weight of 378.46 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(7-ethyl-1H-indol-3-yl)ethanone is sourced from PubChem (CID 2453671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).