1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-(1,2,4-triazol-1-yl)ethanone

C16H20N4OS — CID 90631293

IUPAC1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESCc1ccccc1C1CCN(C(=O)Cn2cncn2)CCS1
InChIInChI=1S/C16H20N4OS/c1-13-4-2-3-5-14(13)15-6-7-19(8-9-22-15)16(21)10-20-12-17-11-18-20/h2-5,11-12,15H,6-10H2,1H3
InChIKeyOBUNXDFTLYPKFV-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.29
Rot. Bonds3

About 1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-(1,2,4-triazol-1-yl)ethanone

1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 90631293) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is 1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-(1,2,4-triazol-1-yl)ethanone
PubChem CID90631293
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESCc1ccccc1C1CCN(C(=O)Cn2cncn2)CCS1
InChIInChI=1S/C16H20N4OS/c1-13-4-2-3-5-14(13)15-6-7-19(8-9-22-15)16(21)10-20-12-17-11-18-20/h2-5,11-12,15H,6-10H2,1H3
InChIKeyOBUNXDFTLYPKFV-UHFFFAOYSA-N
XLogP2.29
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631129
1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-4-phenylbutane-1,4-dione
CID 90631072
3-methyl-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]pentan-1-one
CID 90631318
3-cyclohexyl-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]propan-1-one
CID 121163705
2-(4-fluorophenyl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631191
1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-3-phenylsulfanylpropan-1-one
CID 90631256
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(7R)-7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
CID 100740716
(E)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]but-2-en-1-one
CID 90631124
2-(2-methoxyphenoxy)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631177
2-hydroxy-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-phenylethanone
CID 90631305
(4-methylphenyl)-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]methanone
CID 90631136
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]propan-1-one
CID 90631353

Frequently Asked Questions

What is the IUPAC name of 1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-(1,2,4-triazol-1-yl)ethanone (CID 90631293) is 1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-(1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-(1,2,4-triazol-1-yl)ethanone is Cc1ccccc1C1CCN(C(=O)Cn2cncn2)CCS1.
What is the InChIKey of 1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The InChIKey is OBUNXDFTLYPKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-13-4-2-3-5-14(13)15-6-7-19(8-9-22-15)16(21)10-20-12-17-11-18-20/h2-5,11-12,15H,6-10H2,1H3.
What are the key properties of 1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-(1,2,4-triazol-1-yl)ethanone?
1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 316.43 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 90631293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).