2-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione

C24H30N4O2S — CID 17466442

IUPAC2-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
SMILESCOc1cc(CN(C)Cn2nc3n(c2=S)CCCCC3)ccc1OCc1ccccc1
InChIInChI=1S/C24H30N4O2S/c1-26(18-28-24(31)27-14-8-4-7-11-23(27)25-28)16-20-12-13-21(22(15-20)29-2)30-17-19-9-5-3-6-10-19/h3,5-6,9-10,12-13,15H,4,7-8,11,14,16-18H2,1-2H3
InChIKeyCMGHLIUDABCLPE-UHFFFAOYSA-N
MW438.60 g/mol
LogP4.82
Rot. Bonds8

About 2-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione

2-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione (PubChem CID 17466442) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is 2-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione.

Molecular Properties

Compound Name2-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
PubChem CID17466442
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC Name2-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
SMILESCOc1cc(CN(C)Cn2nc3n(c2=S)CCCCC3)ccc1OCc1ccccc1
InChIInChI=1S/C24H30N4O2S/c1-26(18-28-24(31)27-14-8-4-7-11-23(27)25-28)16-20-12-13-21(22(15-20)29-2)30-17-19-9-5-3-6-10-19/h3,5-6,9-10,12-13,15H,4,7-8,11,14,16-18H2,1-2H3
InChIKeyCMGHLIUDABCLPE-UHFFFAOYSA-N
XLogP4.82
TPSA44.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione with MolForge

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Related Compounds

N-methyl-4-[[methyl-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]amino]methyl]benzamide
CID 9323180
5-benzyl-2-[[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]methyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-thione
CID 22108272
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylcyclopentanecarboxamide
CID 9118265
azepan-1-yl-(3-methoxy-4-phenylmethoxyphenyl)methanethione
CID 7369964
2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]acetamide
CID 8694017
1-(3-methoxy-4-phenylmethoxyphenyl)piperidin-2-one
CID 86198598
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine;oxalic acid
CID 23724207
2-(3-methoxy-4-phenylmethoxyphenyl)-1-pyrrolidin-1-ylethanone
CID 71313895
5-(2-chlorophenyl)-2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 17474745
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-piperidin-1-ylpiperidine
CID 1375678
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-methylpiperazine
CID 782865
N-benzyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-phenylethanamine
CID 2845777

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione?
The IUPAC name of 2-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione (CID 17466442) is 2-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione.
What is the SMILES notation for 2-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione?
The canonical SMILES for 2-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione is COc1cc(CN(C)Cn2nc3n(c2=S)CCCCC3)ccc1OCc1ccccc1.
What is the InChIKey of 2-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione?
The InChIKey is CMGHLIUDABCLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-26(18-28-24(31)27-14-8-4-7-11-23(27)25-28)16-20-12-13-21(22(15-20)29-2)30-17-19-9-5-3-6-10-19/h3,5-6,9-10,12-13,15H,4,7-8,11,14,16-18H2,1-2H3.
What are the key properties of 2-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione?
2-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione has a molecular weight of 438.60 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione is sourced from PubChem (CID 17466442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).