N,N-diethyl-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide

C16H19N5OS — CID 3147984

IUPACN,N-diethyl-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
SMILESCCN(CC)C(=O)CSc1nnc2c3ccccc3n(C)c2n1
InChIInChI=1S/C16H19N5OS/c1-4-21(5-2)13(22)10-23-16-17-15-14(18-19-16)11-8-6-7-9-12(11)20(15)3/h6-9H,4-5,10H2,1-3H3
InChIKeyWDSAHGWGIUIUCD-UHFFFAOYSA-N
MW329.43 g/mol
LogP2.48
Rot. Bonds5

About N,N-diethyl-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide

N,N-diethyl-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide (PubChem CID 3147984) has the molecular formula C16H19N5OS and a molecular weight of 329.43 g/mol. Its IUPAC name is N,N-diethyl-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
PubChem CID3147984
Molecular FormulaC16H19N5OS
Molecular Weight329.43 g/mol
Exact Mass329.13
IUPAC NameN,N-diethyl-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
SMILESCCN(CC)C(=O)CSc1nnc2c3ccccc3n(C)c2n1
InChIInChI=1S/C16H19N5OS/c1-4-21(5-2)13(22)10-23-16-17-15-14(18-19-16)11-8-6-7-9-12(11)20(15)3/h6-9H,4-5,10H2,1-3H3
InChIKeyWDSAHGWGIUIUCD-UHFFFAOYSA-N
XLogP2.48
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
The IUPAC name of N,N-diethyl-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide (CID 3147984) is N,N-diethyl-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N,N-diethyl-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide is CCN(CC)C(=O)CSc1nnc2c3ccccc3n(C)c2n1.
What is the InChIKey of N,N-diethyl-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
The InChIKey is WDSAHGWGIUIUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5OS/c1-4-21(5-2)13(22)10-23-16-17-15-14(18-19-16)11-8-6-7-9-12(11)20(15)3/h6-9H,4-5,10H2,1-3H3.
What are the key properties of N,N-diethyl-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
N,N-diethyl-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide has a molecular weight of 329.43 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 3147984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).