N-tert-butyl-2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide

C13H15ClFN5OS — CID 598507

IUPACN-tert-butyl-2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCC(C)(C)NC(=O)CSc1nnnn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H15ClFN5OS/c1-13(2,3)16-11(21)7-22-12-17-18-19-20(12)8-4-5-10(15)9(14)6-8/h4-6H,7H2,1-3H3,(H,16,21)
InChIKeyRZMZRCGDPAQDEI-UHFFFAOYSA-N
MW343.82 g/mol
LogP2.46
Rot. Bonds4

About N-tert-butyl-2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide

N-tert-butyl-2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 598507) has the molecular formula C13H15ClFN5OS and a molecular weight of 343.82 g/mol. Its IUPAC name is N-tert-butyl-2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID598507
Molecular FormulaC13H15ClFN5OS
Molecular Weight343.82 g/mol
Exact Mass343.07
IUPAC NameN-tert-butyl-2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCC(C)(C)NC(=O)CSc1nnnn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H15ClFN5OS/c1-13(2,3)16-11(21)7-22-12-17-18-19-20(12)8-4-5-10(15)9(14)6-8/h4-6H,7H2,1-3H3,(H,16,21)
InChIKeyRZMZRCGDPAQDEI-UHFFFAOYSA-N
XLogP2.46
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.82
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanylacetate
CID 7473069
N-tert-butyl-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2615701
N-(3-chloro-4-fluorophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 4575267
N-(tert-butylcarbamoyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7534560
N-(3-chloro-4-fluorophenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2596083
2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7436462
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 2610107
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2,6-difluorophenyl)acetamide
CID 2610379
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2,4-dichlorophenyl)acetamide
CID 1348349
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(4-fluoro-3-methylphenyl)methyl]acetamide
CID 30999700
N-(4-acetamidophenyl)-2-[1-(3-chloro-4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7455421
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 3971930

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-tert-butyl-2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide (CID 598507) is N-tert-butyl-2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-tert-butyl-2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-tert-butyl-2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide is CC(C)(C)NC(=O)CSc1nnnn1-c1ccc(F)c(Cl)c1.
What is the InChIKey of N-tert-butyl-2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is RZMZRCGDPAQDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN5OS/c1-13(2,3)16-11(21)7-22-12-17-18-19-20(12)8-4-5-10(15)9(14)6-8/h4-6H,7H2,1-3H3,(H,16,21).
What are the key properties of N-tert-butyl-2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide?
N-tert-butyl-2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 343.82 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 598507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).