2-[3-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-8-methyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetate

C17H16N5O3S- — CID 7059578

IUPAC2-[3-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-8-methyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetate
SMILESCc1ccc2c(c1)c1nnc(SCC(=O)NC3CC3)nc1n2CC(=O)[O-]
InChIInChI=1S/C17H17N5O3S/c1-9-2-5-12-11(6-9)15-16(22(12)7-14(24)25)19-17(21-20-15)26-8-13(23)18-10-3-4-10/h2,5-6,10H,3-4,7-8H2,1H3,(H,18,23)(H,24,25)/p-1
InChIKeyJTNICBHVRQJLTI-UHFFFAOYSA-M
MW370.41 g/mol
LogP0.41
Rot. Bonds6

About 2-[3-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-8-methyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetate

2-[3-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-8-methyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetate (PubChem CID 7059578) has the molecular formula C17H16N5O3S- and a molecular weight of 370.41 g/mol. Its IUPAC name is 2-[3-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-8-methyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetate.

Molecular Properties

Compound Name2-[3-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-8-methyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetate
PubChem CID7059578
Molecular FormulaC17H16N5O3S-
Molecular Weight370.41 g/mol
Exact Mass370.10
IUPAC Name2-[3-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-8-methyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetate
SMILESCc1ccc2c(c1)c1nnc(SCC(=O)NC3CC3)nc1n2CC(=O)[O-]
InChIInChI=1S/C17H17N5O3S/c1-9-2-5-12-11(6-9)15-16(22(12)7-14(24)25)19-17(21-20-15)26-8-13(23)18-10-3-4-10/h2,5-6,10H,3-4,7-8H2,1H3,(H,18,23)(H,24,25)/p-1
InChIKeyJTNICBHVRQJLTI-UHFFFAOYSA-M
XLogP0.41
TPSA112.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[3-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-8-methyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetate with MolForge

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Related Compounds

N-cyclopropyl-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 6409263
2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-cycloheptylacetamide
CID 126843718
N-cyclohexyl-2-[(8-methoxy-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43813365
N-cyclohexyl-2-[[8-methyl-5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide
CID 42738781
2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-cyclohexylacetamide
CID 42737699
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(5,8-dimethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
CID 6404375
N-cyclohexyl-2-[[5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
CID 42737609
2-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-8-methyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid
CID 3227807
N-[(1R)-1-cyclopropylethyl]-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 40668033
2-[3-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid
CID 5292658
2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 6407540
N-cyclohexyl-4-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide
CID 42739193

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-8-methyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetate?
The IUPAC name of 2-[3-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-8-methyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetate (CID 7059578) is 2-[3-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-8-methyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetate.
What is the SMILES notation for 2-[3-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-8-methyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetate?
The canonical SMILES for 2-[3-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-8-methyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetate is Cc1ccc2c(c1)c1nnc(SCC(=O)NC3CC3)nc1n2CC(=O)[O-].
What is the InChIKey of 2-[3-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-8-methyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetate?
The InChIKey is JTNICBHVRQJLTI-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17N5O3S/c1-9-2-5-12-11(6-9)15-16(22(12)7-14(24)25)19-17(21-20-15)26-8-13(23)18-10-3-4-10/h2,5-6,10H,3-4,7-8H2,1H3,(H,18,23)(H,24,25)/p-1.
What are the key properties of 2-[3-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-8-methyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetate?
2-[3-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-8-methyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetate has a molecular weight of 370.41 g/mol, XLogP of 0.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-8-methyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetate is sourced from PubChem (CID 7059578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).