2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-piperidin-1-ylethanone

C14H15ClFN5OS — CID 3417194

IUPAC2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-piperidin-1-ylethanone
SMILESO=C(CSc1nnnn1-c1ccc(F)c(Cl)c1)N1CCCCC1
InChIInChI=1S/C14H15ClFN5OS/c15-11-8-10(4-5-12(11)16)21-14(17-18-19-21)23-9-13(22)20-6-2-1-3-7-20/h4-5,8H,1-3,6-7,9H2
InChIKeyNWRYXDDZFXGBIA-UHFFFAOYSA-N
MW355.83 g/mol
LogP2.56
Rot. Bonds4

About 2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-piperidin-1-ylethanone

2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-piperidin-1-ylethanone (PubChem CID 3417194) has the molecular formula C14H15ClFN5OS and a molecular weight of 355.83 g/mol. Its IUPAC name is 2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-piperidin-1-ylethanone
PubChem CID3417194
Molecular FormulaC14H15ClFN5OS
Molecular Weight355.83 g/mol
Exact Mass355.07
IUPAC Name2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-piperidin-1-ylethanone
SMILESO=C(CSc1nnnn1-c1ccc(F)c(Cl)c1)N1CCCCC1
InChIInChI=1S/C14H15ClFN5OS/c15-11-8-10(4-5-12(11)16)21-14(17-18-19-21)23-9-13(22)20-6-2-1-3-7-20/h4-5,8H,1-3,6-7,9H2
InChIKeyNWRYXDDZFXGBIA-UHFFFAOYSA-N
XLogP2.56
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-{[1-(2-chlorophenyl)-1H-tetrazol-5-yl]thio}acetamide
CID 2223242
N-(4-chlorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 738629
1-(3-chlorophenyl)-3-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]pyrrolidine-2,5-dione
CID 2950397
2-[(5-amino-4-phenyl-4H-1,2,4-triazol-3-yl)thio]-N-(3-chloro-4-fluorophenyl)acetamide
CID 1292029
N-cyclohexyl-N-methyl-2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]acetamide
CID 2999647
2-((1-(2-chlorophenyl)-1H-tetrazol-5-yl)thio)-N-(4-(4-methylpiperazin-1-yl)phenyl)acetamide
CID 4870439
1-[4-(3-Chlorophenyl)piperazin-1-yl]-2-(1-cyclopropyltetrazol-5-yl)sulfanylethanone
CID 9362903
2-{[1-(3-chlorophenyl)-1H-tetraazol-5-yl]thio}acetamide
CID 833722
2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-N,N-diethylacetamide
CID 3228990
5-({2-[4-(3-chlorophenyl)-1-piperazinyl]-2-oxoethyl}sulfanyl)-4-phenyl-4H-1,2,4-triazol-3-ylamine
CID 980304
1-(3-chlorophenyl)-4-{[(1-methyl-1H-tetrazol-5-yl)thio]acetyl}piperazine
CID 1094261
1-[4-(4-Chlorophenyl)piperazin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 1095857

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-piperidin-1-ylethanone?
The IUPAC name of 2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-piperidin-1-ylethanone (CID 3417194) is 2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-piperidin-1-ylethanone is O=C(CSc1nnnn1-c1ccc(F)c(Cl)c1)N1CCCCC1.
What is the InChIKey of 2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-piperidin-1-ylethanone?
The InChIKey is NWRYXDDZFXGBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFN5OS/c15-11-8-10(4-5-12(11)16)21-14(17-18-19-21)23-9-13(22)20-6-2-1-3-7-20/h4-5,8H,1-3,6-7,9H2.
What are the key properties of 2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-piperidin-1-ylethanone?
2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-piperidin-1-ylethanone has a molecular weight of 355.83 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-piperidin-1-ylethanone is sourced from PubChem (CID 3417194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).