2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-N,N-diethylacetamide

C13H15ClFN5OS — CID 3228990

IUPAC2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nnnn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H15ClFN5OS/c1-3-19(4-2)12(21)8-22-13-16-17-18-20(13)9-5-6-11(15)10(14)7-9/h5-7H,3-4,8H2,1-2H3
InChIKeyUURQACZPHCHADK-UHFFFAOYSA-N
MW343.82 g/mol
LogP2.42
Rot. Bonds6

About 2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-N,N-diethylacetamide

2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-N,N-diethylacetamide (PubChem CID 3228990) has the molecular formula C13H15ClFN5OS and a molecular weight of 343.82 g/mol. Its IUPAC name is 2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-N,N-diethylacetamide
PubChem CID3228990
Molecular FormulaC13H15ClFN5OS
Molecular Weight343.82 g/mol
Exact Mass343.07
IUPAC Name2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nnnn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H15ClFN5OS/c1-3-19(4-2)12(21)8-22-13-16-17-18-20(13)9-5-6-11(15)10(14)7-9/h5-7H,3-4,8H2,1-2H3
InChIKeyUURQACZPHCHADK-UHFFFAOYSA-N
XLogP2.42
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.82
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-N,N-diethylacetamide?
The IUPAC name of 2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-N,N-diethylacetamide (CID 3228990) is 2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-N,N-diethylacetamide.
What is the SMILES notation for 2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-N,N-diethylacetamide?
The canonical SMILES for 2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-N,N-diethylacetamide is CCN(CC)C(=O)CSc1nnnn1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-N,N-diethylacetamide?
The InChIKey is UURQACZPHCHADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN5OS/c1-3-19(4-2)12(21)8-22-13-16-17-18-20(13)9-5-6-11(15)10(14)7-9/h5-7H,3-4,8H2,1-2H3.
What are the key properties of 2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-N,N-diethylacetamide?
2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-N,N-diethylacetamide has a molecular weight of 343.82 g/mol, XLogP of 2.42, 6 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-N,N-diethylacetamide is sourced from PubChem (CID 3228990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).