N,N-diethyl-2-[(7-methoxy-[1,2,4]triazolo[3,4-c][1,2,4]benzotriazin-1-yl)sulfanyl]acetamide

C15H18N6O2S — CID 2801884

IUPACN,N-diethyl-2-[(7-methoxy-[1,2,4]triazolo[3,4-c][1,2,4]benzotriazin-1-yl)sulfanyl]acetamide
SMILESCCN(CC)C(=O)CSc1nnc2nnc3cc(OC)ccc3n12
InChIInChI=1S/C15H18N6O2S/c1-4-20(5-2)13(22)9-24-15-19-18-14-17-16-11-8-10(23-3)6-7-12(11)21(14)15/h6-8H,4-5,9H2,1-3H3
InChIKeyRGDKFBLYKSAUDM-UHFFFAOYSA-N
MW346.42 g/mol
LogP1.64
Rot. Bonds6

About N,N-diethyl-2-[(7-methoxy-[1,2,4]triazolo[3,4-c][1,2,4]benzotriazin-1-yl)sulfanyl]acetamide

N,N-diethyl-2-[(7-methoxy-[1,2,4]triazolo[3,4-c][1,2,4]benzotriazin-1-yl)sulfanyl]acetamide (PubChem CID 2801884) has the molecular formula C15H18N6O2S and a molecular weight of 346.42 g/mol. Its IUPAC name is N,N-diethyl-2-[(7-methoxy-[1,2,4]triazolo[3,4-c][1,2,4]benzotriazin-1-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[(7-methoxy-[1,2,4]triazolo[3,4-c][1,2,4]benzotriazin-1-yl)sulfanyl]acetamide
PubChem CID2801884
Molecular FormulaC15H18N6O2S
Molecular Weight346.42 g/mol
Exact Mass346.12
IUPAC NameN,N-diethyl-2-[(7-methoxy-[1,2,4]triazolo[3,4-c][1,2,4]benzotriazin-1-yl)sulfanyl]acetamide
SMILESCCN(CC)C(=O)CSc1nnc2nnc3cc(OC)ccc3n12
InChIInChI=1S/C15H18N6O2S/c1-4-20(5-2)13(22)9-24-15-19-18-14-17-16-11-8-10(23-3)6-7-12(11)21(14)15/h6-8H,4-5,9H2,1-3H3
InChIKeyRGDKFBLYKSAUDM-UHFFFAOYSA-N
XLogP1.64
TPSA85.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[(7-methoxy-[1,2,4]triazolo[3,4-c][1,2,4]benzotriazin-1-yl)sulfanyl]acetamide?
The IUPAC name of N,N-diethyl-2-[(7-methoxy-[1,2,4]triazolo[3,4-c][1,2,4]benzotriazin-1-yl)sulfanyl]acetamide (CID 2801884) is N,N-diethyl-2-[(7-methoxy-[1,2,4]triazolo[3,4-c][1,2,4]benzotriazin-1-yl)sulfanyl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[(7-methoxy-[1,2,4]triazolo[3,4-c][1,2,4]benzotriazin-1-yl)sulfanyl]acetamide?
The canonical SMILES for N,N-diethyl-2-[(7-methoxy-[1,2,4]triazolo[3,4-c][1,2,4]benzotriazin-1-yl)sulfanyl]acetamide is CCN(CC)C(=O)CSc1nnc2nnc3cc(OC)ccc3n12.
What is the InChIKey of N,N-diethyl-2-[(7-methoxy-[1,2,4]triazolo[3,4-c][1,2,4]benzotriazin-1-yl)sulfanyl]acetamide?
The InChIKey is RGDKFBLYKSAUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O2S/c1-4-20(5-2)13(22)9-24-15-19-18-14-17-16-11-8-10(23-3)6-7-12(11)21(14)15/h6-8H,4-5,9H2,1-3H3.
What are the key properties of N,N-diethyl-2-[(7-methoxy-[1,2,4]triazolo[3,4-c][1,2,4]benzotriazin-1-yl)sulfanyl]acetamide?
N,N-diethyl-2-[(7-methoxy-[1,2,4]triazolo[3,4-c][1,2,4]benzotriazin-1-yl)sulfanyl]acetamide has a molecular weight of 346.42 g/mol, XLogP of 1.64, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[(7-methoxy-[1,2,4]triazolo[3,4-c][1,2,4]benzotriazin-1-yl)sulfanyl]acetamide is sourced from PubChem (CID 2801884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).