1,4-thiazepan-4-yl(2H-triazol-4-yl)methanone

C8H12N4OS — CID 78968241

IUPAC1,4-thiazepan-4-yl(2H-triazol-4-yl)methanone
SMILESO=C(c1cn[nH]n1)N1CCCSCC1
InChIInChI=1S/C8H12N4OS/c13-8(7-6-9-11-10-7)12-2-1-4-14-5-3-12/h6H,1-5H2,(H,9,10,11)
InChIKeyVSYCQHKSBCRMNL-UHFFFAOYSA-N
MW212.28 g/mol
LogP0.38
Rot. Bonds1

About 1,4-thiazepan-4-yl(2H-triazol-4-yl)methanone

1,4-thiazepan-4-yl(2H-triazol-4-yl)methanone (PubChem CID 78968241) has the molecular formula C8H12N4OS and a molecular weight of 212.28 g/mol. Its IUPAC name is 1,4-thiazepan-4-yl(2H-triazol-4-yl)methanone.

Molecular Properties

Compound Name1,4-thiazepan-4-yl(2H-triazol-4-yl)methanone
PubChem CID78968241
Molecular FormulaC8H12N4OS
Molecular Weight212.28 g/mol
Exact Mass212.07
IUPAC Name1,4-thiazepan-4-yl(2H-triazol-4-yl)methanone
SMILESO=C(c1cn[nH]n1)N1CCCSCC1
InChIInChI=1S/C8H12N4OS/c13-8(7-6-9-11-10-7)12-2-1-4-14-5-3-12/h6H,1-5H2,(H,9,10,11)
InChIKeyVSYCQHKSBCRMNL-UHFFFAOYSA-N
XLogP0.38
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.28
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1,4-thiazepan-4-yl(2H-triazol-4-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

azocan-1-yl(2H-triazol-4-yl)methanone
CID 47335062
(4-methyl-1,4-diazepan-1-yl)-(2H-triazol-4-yl)methanone
CID 112732680
(4-bromopiperidin-1-yl)-(2H-triazol-4-yl)methanone
CID 80662677
(4,4-dimethylazepan-1-yl)-(2H-triazol-4-yl)methanone
CID 79005614
[4-(2-hydroxyethyl)piperazin-1-yl]-(2H-triazol-4-yl)methanone
CID 110475446
(4-piperidin-1-ylpiperidin-1-yl)-(2H-triazol-4-yl)methanone
CID 78968357
(5-amino-1H-pyrazol-4-yl)-(1,4-thiazepan-4-yl)methanone
CID 61423629
(2-ethylthiomorpholin-4-yl)-(2H-triazol-4-yl)methanone
CID 115661612
1-(2H-triazole-4-carbonyl)piperidine-4-carboxamide
CID 110475443
[4-(oxolan-2-ylmethyl)piperazin-1-yl]-(2H-triazol-4-yl)methanone
CID 78968015
[4-methyl-4-(methylamino)piperidin-1-yl]-(2H-triazol-4-yl)methanone
CID 115304598
1-(2H-triazole-4-carbonyl)piperidine-3,4-dicarboxylic acid
CID 112568004

Frequently Asked Questions

What is the IUPAC name of 1,4-thiazepan-4-yl(2H-triazol-4-yl)methanone?
The IUPAC name of 1,4-thiazepan-4-yl(2H-triazol-4-yl)methanone (CID 78968241) is 1,4-thiazepan-4-yl(2H-triazol-4-yl)methanone.
What is the SMILES notation for 1,4-thiazepan-4-yl(2H-triazol-4-yl)methanone?
The canonical SMILES for 1,4-thiazepan-4-yl(2H-triazol-4-yl)methanone is O=C(c1cn[nH]n1)N1CCCSCC1.
What is the InChIKey of 1,4-thiazepan-4-yl(2H-triazol-4-yl)methanone?
The InChIKey is VSYCQHKSBCRMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4OS/c13-8(7-6-9-11-10-7)12-2-1-4-14-5-3-12/h6H,1-5H2,(H,9,10,11).
What are the key properties of 1,4-thiazepan-4-yl(2H-triazol-4-yl)methanone?
1,4-thiazepan-4-yl(2H-triazol-4-yl)methanone has a molecular weight of 212.28 g/mol, XLogP of 0.38, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-thiazepan-4-yl(2H-triazol-4-yl)methanone is sourced from PubChem (CID 78968241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).