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

C13H13N5OS — CID 1242828

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone
SMILESCc1[nH]c2ccccc2c1C(=O)CSc1n[nH]c(N)n1
InChIInChI=1S/C13H13N5OS/c1-7-11(8-4-2-3-5-9(8)15-7)10(19)6-20-13-16-12(14)17-18-13/h2-5,15H,6H2,1H3,(H3,14,16,17,18)
InChIKeyBNSBIQIJCZTHGT-UHFFFAOYSA-N
MW287.35 g/mol
LogP2.15
Rot. Bonds4

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

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone (PubChem CID 1242828) has the molecular formula C13H13N5OS and a molecular weight of 287.35 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone
PubChem CID1242828
Molecular FormulaC13H13N5OS
Molecular Weight287.35 g/mol
Exact Mass287.08
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone
SMILESCc1[nH]c2ccccc2c1C(=O)CSc1n[nH]c(N)n1
InChIInChI=1S/C13H13N5OS/c1-7-11(8-4-2-3-5-9(8)15-7)10(19)6-20-13-16-12(14)17-18-13/h2-5,15H,6H2,1H3,(H3,14,16,17,18)
InChIKeyBNSBIQIJCZTHGT-UHFFFAOYSA-N
XLogP2.15
TPSA100.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

1-(1H-indol-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 693022
1-(7-ethyl-1H-indol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2128395
2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 16330578
2-(1H-benzimidazol-2-ylsulfanyl)-1-(2-methyl-1H-indol-3-yl)ethanone
CID 947342
2-((5-amino-1H-1,2,4-triazol-3-yl)thio)-1-(1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 1236431
2-((5-amino-1H-1,2,4-triazol-3-yl)thio)-1-(1-(2,5-difluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 1288791
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 2086364
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone
CID 2099657
1-(1H-indol-3-yl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2457886
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 2462773
1-(1H-indol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2514986
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2998358

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone (CID 1242828) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone is Cc1[nH]c2ccccc2c1C(=O)CSc1n[nH]c(N)n1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone?
The InChIKey is BNSBIQIJCZTHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5OS/c1-7-11(8-4-2-3-5-9(8)15-7)10(19)6-20-13-16-12(14)17-18-13/h2-5,15H,6H2,1H3,(H3,14,16,17,18).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone has a molecular weight of 287.35 g/mol, XLogP of 2.15, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone is sourced from PubChem (CID 1242828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).