N,N-diethyl-2-[(8-methoxy-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide

C17H21N5O2S — CID 3216529

IUPACN,N-diethyl-2-[(8-methoxy-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
SMILESCCN(CC)C(=O)CSc1nnc2c3cc(OC)ccc3n(C)c2n1
InChIInChI=1S/C17H21N5O2S/c1-5-22(6-2)14(23)10-25-17-18-16-15(19-20-17)12-9-11(24-4)7-8-13(12)21(16)3/h7-9H,5-6,10H2,1-4H3
InChIKeySMQVZWNIXDPDMI-UHFFFAOYSA-N
MW359.46 g/mol
LogP2.49
Rot. Bonds6

About N,N-diethyl-2-[(8-methoxy-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide

N,N-diethyl-2-[(8-methoxy-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide (PubChem CID 3216529) has the molecular formula C17H21N5O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is N,N-diethyl-2-[(8-methoxy-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[(8-methoxy-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
PubChem CID3216529
Molecular FormulaC17H21N5O2S
Molecular Weight359.46 g/mol
Exact Mass359.14
IUPAC NameN,N-diethyl-2-[(8-methoxy-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
SMILESCCN(CC)C(=O)CSc1nnc2c3cc(OC)ccc3n(C)c2n1
InChIInChI=1S/C17H21N5O2S/c1-5-22(6-2)14(23)10-25-17-18-16-15(19-20-17)12-9-11(24-4)7-8-13(12)21(16)3/h7-9H,5-6,10H2,1-4H3
InChIKeySMQVZWNIXDPDMI-UHFFFAOYSA-N
XLogP2.49
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[(8-methoxy-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
The IUPAC name of N,N-diethyl-2-[(8-methoxy-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide (CID 3216529) is N,N-diethyl-2-[(8-methoxy-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[(8-methoxy-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N,N-diethyl-2-[(8-methoxy-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide is CCN(CC)C(=O)CSc1nnc2c3cc(OC)ccc3n(C)c2n1.
What is the InChIKey of N,N-diethyl-2-[(8-methoxy-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
The InChIKey is SMQVZWNIXDPDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2S/c1-5-22(6-2)14(23)10-25-17-18-16-15(19-20-17)12-9-11(24-4)7-8-13(12)21(16)3/h7-9H,5-6,10H2,1-4H3.
What are the key properties of N,N-diethyl-2-[(8-methoxy-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
N,N-diethyl-2-[(8-methoxy-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide has a molecular weight of 359.46 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[(8-methoxy-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 3216529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).