N-(3,4-dimethoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide

C17H22N4O3S — CID 7877505

IUPACN-(3,4-dimethoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc3n2CCCCC3)cc1OC
InChIInChI=1S/C17H22N4O3S/c1-23-13-8-7-12(10-14(13)24-2)18-16(22)11-25-17-20-19-15-6-4-3-5-9-21(15)17/h7-8,10H,3-6,9,11H2,1-2H3,(H,18,22)
InChIKeyWFVKDSQNAZYTRU-UHFFFAOYSA-N
MW362.46 g/mol
LogP2.75
Rot. Bonds6

About N-(3,4-dimethoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide

N-(3,4-dimethoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide (PubChem CID 7877505) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
PubChem CID7877505
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC NameN-(3,4-dimethoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc3n2CCCCC3)cc1OC
InChIInChI=1S/C17H22N4O3S/c1-23-13-8-7-12(10-14(13)24-2)18-16(22)11-25-17-20-19-15-6-4-3-5-9-21(15)17/h7-8,10H,3-6,9,11H2,1-2H3,(H,18,22)
InChIKeyWFVKDSQNAZYTRU-UHFFFAOYSA-N
XLogP2.75
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide (CID 7877505) is N-(3,4-dimethoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide is COc1ccc(NC(=O)CSc2nnc3n2CCCCC3)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide?
The InChIKey is WFVKDSQNAZYTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-23-13-8-7-12(10-14(13)24-2)18-16(22)11-25-17-20-19-15-6-4-3-5-9-21(15)17/h7-8,10H,3-6,9,11H2,1-2H3,(H,18,22).
What are the key properties of N-(3,4-dimethoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide?
N-(3,4-dimethoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide has a molecular weight of 362.46 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide is sourced from PubChem (CID 7877505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).