4-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid

C14H17N5O3S — CID 700552

IUPAC4-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
SMILESCC(C)(C)NC(=O)CSc1nnnn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H17N5O3S/c1-14(2,3)15-11(20)8-23-13-16-17-18-19(13)10-6-4-9(5-7-10)12(21)22/h4-7H,8H2,1-3H3,(H,15,20)(H,21,22)
InChIKeyIPUBATLPLYJJEA-UHFFFAOYSA-N
MW335.39 g/mol
LogP1.37
Rot. Bonds5

About 4-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid

4-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid (PubChem CID 700552) has the molecular formula C14H17N5O3S and a molecular weight of 335.39 g/mol. Its IUPAC name is 4-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
PubChem CID700552
Molecular FormulaC14H17N5O3S
Molecular Weight335.39 g/mol
Exact Mass335.11
IUPAC Name4-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
SMILESCC(C)(C)NC(=O)CSc1nnnn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H17N5O3S/c1-14(2,3)15-11(20)8-23-13-16-17-18-19(13)10-6-4-9(5-7-10)12(21)22/h4-7H,8H2,1-3H3,(H,15,20)(H,21,22)
InChIKeyIPUBATLPLYJJEA-UHFFFAOYSA-N
XLogP1.37
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid?
The IUPAC name of 4-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid (CID 700552) is 4-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid is CC(C)(C)NC(=O)CSc1nnnn1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid?
The InChIKey is IPUBATLPLYJJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3S/c1-14(2,3)15-11(20)8-23-13-16-17-18-19(13)10-6-4-9(5-7-10)12(21)22/h4-7H,8H2,1-3H3,(H,15,20)(H,21,22).
What are the key properties of 4-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid?
4-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid has a molecular weight of 335.39 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid is sourced from PubChem (CID 700552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).