7-[(4-methylsulfanylphenyl)methyl]-3-[(2S)-oxolan-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

C18H24N4OS — CID 29149509

IUPAC7-[(4-methylsulfanylphenyl)methyl]-3-[(2S)-oxolan-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCSc1ccc(CN2CCc3nnc([C@@H]4CCCO4)n3CC2)cc1
InChIInChI=1S/C18H24N4OS/c1-24-15-6-4-14(5-7-15)13-21-9-8-17-19-20-18(22(17)11-10-21)16-3-2-12-23-16/h4-7,16H,2-3,8-13H2,1H3/t16-/m0/s1
InChIKeyZWWWZBQYYFRTGK-INIZCTEOSA-N
MW344.48 g/mol
LogP2.91
Rot. Bonds4

About 7-[(4-methylsulfanylphenyl)methyl]-3-[(2S)-oxolan-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

7-[(4-methylsulfanylphenyl)methyl]-3-[(2S)-oxolan-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (PubChem CID 29149509) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is 7-[(4-methylsulfanylphenyl)methyl]-3-[(2S)-oxolan-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.

Molecular Properties

Compound Name7-[(4-methylsulfanylphenyl)methyl]-3-[(2S)-oxolan-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
PubChem CID29149509
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name7-[(4-methylsulfanylphenyl)methyl]-3-[(2S)-oxolan-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCSc1ccc(CN2CCc3nnc([C@@H]4CCCO4)n3CC2)cc1
InChIInChI=1S/C18H24N4OS/c1-24-15-6-4-14(5-7-15)13-21-9-8-17-19-20-18(22(17)11-10-21)16-3-2-12-23-16/h4-7,16H,2-3,8-13H2,1H3/t16-/m0/s1
InChIKeyZWWWZBQYYFRTGK-INIZCTEOSA-N
XLogP2.91
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-[[4-(2-methylpropyl)phenyl]methyl]-3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 45226023
7-[(3,4-dimethylphenyl)methyl]-3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 45205383
7-[(3-chlorophenyl)methyl]-3-[(2S)-oxolan-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 26279520
7-[(2-chlorophenyl)methyl]-3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 56855517
5-[[3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl]-2-phenyl-1,3-thiazole
CID 45251196
7-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 45193916
3-[(2S)-oxolan-2-yl]-7-[(E)-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 26321948
ethane;4-methyl-1-[(4-methylsulfanylphenyl)methyl]piperidine
CID 145130487
3-(2-methoxyphenyl)-1-[3-(oxolan-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one
CID 56718427
N-[2-[7-[(4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide
CID 45171593
1-[(4-chlorophenyl)methyl]-4-[[5-[(2S)-oxolan-2-yl]thiophen-2-yl]methyl]piperazine
CID 95877254
1-ethylsulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine
CID 719602

Frequently Asked Questions

What is the IUPAC name of 7-[(4-methylsulfanylphenyl)methyl]-3-[(2S)-oxolan-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The IUPAC name of 7-[(4-methylsulfanylphenyl)methyl]-3-[(2S)-oxolan-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (CID 29149509) is 7-[(4-methylsulfanylphenyl)methyl]-3-[(2S)-oxolan-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.
What is the SMILES notation for 7-[(4-methylsulfanylphenyl)methyl]-3-[(2S)-oxolan-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The canonical SMILES for 7-[(4-methylsulfanylphenyl)methyl]-3-[(2S)-oxolan-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is CSc1ccc(CN2CCc3nnc([C@@H]4CCCO4)n3CC2)cc1.
What is the InChIKey of 7-[(4-methylsulfanylphenyl)methyl]-3-[(2S)-oxolan-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The InChIKey is ZWWWZBQYYFRTGK-INIZCTEOSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-24-15-6-4-14(5-7-15)13-21-9-8-17-19-20-18(22(17)11-10-21)16-3-2-12-23-16/h4-7,16H,2-3,8-13H2,1H3/t16-/m0/s1.
What are the key properties of 7-[(4-methylsulfanylphenyl)methyl]-3-[(2S)-oxolan-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
7-[(4-methylsulfanylphenyl)methyl]-3-[(2S)-oxolan-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine has a molecular weight of 344.48 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-methylsulfanylphenyl)methyl]-3-[(2S)-oxolan-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is sourced from PubChem (CID 29149509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).