2-[[[2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoic acid

C17H14FN5O3S — CID 1308859

IUPAC2-[[[2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoic acid
SMILESO=C(CSc1nnnn1-c1ccc(F)cc1)NCc1ccccc1C(=O)O
InChIInChI=1S/C17H14FN5O3S/c18-12-5-7-13(8-6-12)23-17(20-21-22-23)27-10-15(24)19-9-11-3-1-2-4-14(11)16(25)26/h1-8H,9-10H2,(H,19,24)(H,25,26)
InChIKeyDIRHKHCQBXSOBG-UHFFFAOYSA-N
MW387.40 g/mol
LogP1.91
Rot. Bonds7

About 2-[[[2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoic acid

2-[[[2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoic acid (PubChem CID 1308859) has the molecular formula C17H14FN5O3S and a molecular weight of 387.40 g/mol. Its IUPAC name is 2-[[[2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[[2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoic acid
PubChem CID1308859
Molecular FormulaC17H14FN5O3S
Molecular Weight387.40 g/mol
Exact Mass387.08
IUPAC Name2-[[[2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoic acid
SMILESO=C(CSc1nnnn1-c1ccc(F)cc1)NCc1ccccc1C(=O)O
InChIInChI=1S/C17H14FN5O3S/c18-12-5-7-13(8-6-12)23-17(20-21-22-23)27-10-15(24)19-9-11-3-1-2-4-14(11)16(25)26/h1-8H,9-10H2,(H,19,24)(H,25,26)
InChIKeyDIRHKHCQBXSOBG-UHFFFAOYSA-N
XLogP1.91
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2-fluorophenyl)methyl]-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8804407
2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 18874212
2-(1-phenyltetrazol-5-yl)sulfanyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]acetamide
CID 17325155
N-benzyl-2-(1-naphthalen-2-yltetrazol-5-yl)sulfanylacetamide
CID 16649457
2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoic acid
CID 18874200
N-[4-[[2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]propanamide
CID 43811703
N-[(4-fluorophenyl)methyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 16554838
N-[(2-fluorophenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 9231138
N-(2,6-difluorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 705223
N-[3-[[2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]propanamide
CID 1175654
N-(2-chloro-4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 2714902
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 585471

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoic acid?
The IUPAC name of 2-[[[2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoic acid (CID 1308859) is 2-[[[2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 2-[[[2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoic acid?
The canonical SMILES for 2-[[[2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoic acid is O=C(CSc1nnnn1-c1ccc(F)cc1)NCc1ccccc1C(=O)O.
What is the InChIKey of 2-[[[2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoic acid?
The InChIKey is DIRHKHCQBXSOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5O3S/c18-12-5-7-13(8-6-12)23-17(20-21-22-23)27-10-15(24)19-9-11-3-1-2-4-14(11)16(25)26/h1-8H,9-10H2,(H,19,24)(H,25,26).
What are the key properties of 2-[[[2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoic acid?
2-[[[2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoic acid has a molecular weight of 387.40 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 1308859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).