N-(5-chloro-2-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide

C12H13ClFN5OS — CID 17413017

IUPACN-(5-chloro-2-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
SMILESCC(C)n1nnnc1SCC(=O)Nc1cc(Cl)ccc1F
InChIInChI=1S/C12H13ClFN5OS/c1-7(2)19-12(16-17-18-19)21-6-11(20)15-10-5-8(13)3-4-9(10)14/h3-5,7H,6H2,1-2H3,(H,15,20)
InChIKeyNYJQEEQLVIYJDY-UHFFFAOYSA-N
MW329.79 g/mol
LogP2.78
Rot. Bonds5

About N-(5-chloro-2-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide

N-(5-chloro-2-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide (PubChem CID 17413017) has the molecular formula C12H13ClFN5OS and a molecular weight of 329.79 g/mol. Its IUPAC name is N-(5-chloro-2-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(5-chloro-2-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
PubChem CID17413017
Molecular FormulaC12H13ClFN5OS
Molecular Weight329.79 g/mol
Exact Mass329.05
IUPAC NameN-(5-chloro-2-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
SMILESCC(C)n1nnnc1SCC(=O)Nc1cc(Cl)ccc1F
InChIInChI=1S/C12H13ClFN5OS/c1-7(2)19-12(16-17-18-19)21-6-11(20)15-10-5-8(13)3-4-9(10)14/h3-5,7H,6H2,1-2H3,(H,15,20)
InChIKeyNYJQEEQLVIYJDY-UHFFFAOYSA-N
XLogP2.78
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 26428388
N-(2-chlorophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 26428369
N-(5-chloro-2-fluorophenyl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide
CID 51244889
N-(2-chloro-4-nitrophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 26428401
N-(2-chloro-5-nitrophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 27139007
N-(2-methoxyphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 1452360
N-[2-(difluoromethoxy)phenyl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 38131882
N-(2-methyl-5-nitrophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 27139065
N-[2-(4-chlorophenoxy)ethyl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 38132445
N-[2-(2,6-difluorophenyl)ethyl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 87019140
N-[1-(4-fluorophenyl)-2-methylpropyl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 51287408
N-(5-chloro-2-hydroxyphenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 3663323

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-(5-chloro-2-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide (CID 17413017) is N-(5-chloro-2-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-(5-chloro-2-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-(5-chloro-2-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide is CC(C)n1nnnc1SCC(=O)Nc1cc(Cl)ccc1F.
What is the InChIKey of N-(5-chloro-2-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide?
The InChIKey is NYJQEEQLVIYJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN5OS/c1-7(2)19-12(16-17-18-19)21-6-11(20)15-10-5-8(13)3-4-9(10)14/h3-5,7H,6H2,1-2H3,(H,15,20).
What are the key properties of N-(5-chloro-2-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide?
N-(5-chloro-2-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide has a molecular weight of 329.79 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 17413017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).