[1-(3-chloro-2-fluorophenyl)triazol-4-yl]-(1,4-thiazepan-4-yl)methanone

C14H14ClFN4OS — CID 84596329

IUPAC[1-(3-chloro-2-fluorophenyl)triazol-4-yl]-(1,4-thiazepan-4-yl)methanone
SMILESO=C(c1cn(-c2cccc(Cl)c2F)nn1)N1CCCSCC1
InChIInChI=1S/C14H14ClFN4OS/c15-10-3-1-4-12(13(10)16)20-9-11(17-18-20)14(21)19-5-2-7-22-8-6-19/h1,3-4,9H,2,5-8H2
InChIKeyZRESIIWODCDOOU-UHFFFAOYSA-N
MW340.81 g/mol
LogP2.64
Rot. Bonds2

About [1-(3-chloro-2-fluorophenyl)triazol-4-yl]-(1,4-thiazepan-4-yl)methanone

[1-(3-chloro-2-fluorophenyl)triazol-4-yl]-(1,4-thiazepan-4-yl)methanone (PubChem CID 84596329) has the molecular formula C14H14ClFN4OS and a molecular weight of 340.81 g/mol. Its IUPAC name is [1-(3-chloro-2-fluorophenyl)triazol-4-yl]-(1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name[1-(3-chloro-2-fluorophenyl)triazol-4-yl]-(1,4-thiazepan-4-yl)methanone
PubChem CID84596329
Molecular FormulaC14H14ClFN4OS
Molecular Weight340.81 g/mol
Exact Mass340.06
IUPAC Name[1-(3-chloro-2-fluorophenyl)triazol-4-yl]-(1,4-thiazepan-4-yl)methanone
SMILESO=C(c1cn(-c2cccc(Cl)c2F)nn1)N1CCCSCC1
InChIInChI=1S/C14H14ClFN4OS/c15-10-3-1-4-12(13(10)16)20-9-11(17-18-20)14(21)19-5-2-7-22-8-6-19/h1,3-4,9H,2,5-8H2
InChIKeyZRESIIWODCDOOU-UHFFFAOYSA-N
XLogP2.64
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid
CID 120514208
[1-(3-chloro-2-fluorophenyl)triazol-4-yl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 84596516
(2S)-1-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]pyrrolidine-2-carboxamide
CID 97337027
3-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]thiolane-3-carboxylic acid
CID 120531493
4-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-3-methylpiperazin-2-one
CID 75516346
[1-(3-chloro-4-fluorophenyl)triazol-4-yl]-piperidin-1-ylmethanone
CID 168865679
azepan-1-yl-[1-(3-chlorophenyl)triazol-4-yl]methanone
CID 20973782
1-(3-chloro-2-fluorophenyl)-N-[2-(hydroxymethyl)cyclopentyl]triazole-4-carboxamide
CID 75445547
[1-(2-bromo-4-chlorophenyl)triazol-4-yl]-piperidin-1-ylmethanone
CID 168865685
(2-amino-6-chlorophenyl)-(1,4-thiazepan-4-yl)methanone
CID 63660206
[1-(2-chlorophenyl)triazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111561385
1-(3-chloro-2-fluorophenyl)-N-(4-hydroxy-2-methylbutyl)triazole-4-carboxamide
CID 84596860

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-2-fluorophenyl)triazol-4-yl]-(1,4-thiazepan-4-yl)methanone?
The IUPAC name of [1-(3-chloro-2-fluorophenyl)triazol-4-yl]-(1,4-thiazepan-4-yl)methanone (CID 84596329) is [1-(3-chloro-2-fluorophenyl)triazol-4-yl]-(1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for [1-(3-chloro-2-fluorophenyl)triazol-4-yl]-(1,4-thiazepan-4-yl)methanone?
The canonical SMILES for [1-(3-chloro-2-fluorophenyl)triazol-4-yl]-(1,4-thiazepan-4-yl)methanone is O=C(c1cn(-c2cccc(Cl)c2F)nn1)N1CCCSCC1.
What is the InChIKey of [1-(3-chloro-2-fluorophenyl)triazol-4-yl]-(1,4-thiazepan-4-yl)methanone?
The InChIKey is ZRESIIWODCDOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN4OS/c15-10-3-1-4-12(13(10)16)20-9-11(17-18-20)14(21)19-5-2-7-22-8-6-19/h1,3-4,9H,2,5-8H2.
What are the key properties of [1-(3-chloro-2-fluorophenyl)triazol-4-yl]-(1,4-thiazepan-4-yl)methanone?
[1-(3-chloro-2-fluorophenyl)triazol-4-yl]-(1,4-thiazepan-4-yl)methanone has a molecular weight of 340.81 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-2-fluorophenyl)triazol-4-yl]-(1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 84596329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).