3-[5-(pyridin-2-ylmethylsulfanyl)tetrazol-1-yl]benzoic acid

C14H11N5O2S — CID 713660

IUPAC3-[5-(pyridin-2-ylmethylsulfanyl)tetrazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2nnnc2SCc2ccccn2)c1
InChIInChI=1S/C14H11N5O2S/c20-13(21)10-4-3-6-12(8-10)19-14(16-17-18-19)22-9-11-5-1-2-7-15-11/h1-8H,9H2,(H,20,21)
InChIKeyIAWMUIKTWSHZJY-UHFFFAOYSA-N
MW313.34 g/mol
LogP2.05
Rot. Bonds5

About 3-[5-(pyridin-2-ylmethylsulfanyl)tetrazol-1-yl]benzoic acid

3-[5-(pyridin-2-ylmethylsulfanyl)tetrazol-1-yl]benzoic acid (PubChem CID 713660) has the molecular formula C14H11N5O2S and a molecular weight of 313.34 g/mol. Its IUPAC name is 3-[5-(pyridin-2-ylmethylsulfanyl)tetrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(pyridin-2-ylmethylsulfanyl)tetrazol-1-yl]benzoic acid
PubChem CID713660
Molecular FormulaC14H11N5O2S
Molecular Weight313.34 g/mol
Exact Mass313.06
IUPAC Name3-[5-(pyridin-2-ylmethylsulfanyl)tetrazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2nnnc2SCc2ccccn2)c1
InChIInChI=1S/C14H11N5O2S/c20-13(21)10-4-3-6-12(8-10)19-14(16-17-18-19)22-9-11-5-1-2-7-15-11/h1-8H,9H2,(H,20,21)
InChIKeyIAWMUIKTWSHZJY-UHFFFAOYSA-N
XLogP2.05
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-Pyridin-2-yl-thiazol-2-ylamino)-benzoic acid
CID 704421
4-({[4-(4-methylphenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzoic acid
CID 1272977
3-[({[4-methyl-5-(pyrazin-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid
CID 5304906
3-(4-Pyrid-4-ylthiazol-2-ylamino)benzoic acid
CID 2866632
3-[[(5Z)-3-methyl-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846275
3-[[(5Z)-3-ethyl-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846365
3-[(5-Pyridin-4-yl-1,3,4-thiadiazol-2-yl)carbamoylamino]benzoic acid
CID 49852877
3-[[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135909859
5-(3-Methyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-4-yl)isophthalic acid
CID 101544505
4-[[5-Pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 24718325
4-[[4-(4-Fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 1150219
2-Fluoro-5-(5-isopropyl-tetrazol-1-yl)-3-(5-methyl-pyridin-2-yl)-benzoic acid
CID 57749793

Frequently Asked Questions

What is the IUPAC name of 3-[5-(pyridin-2-ylmethylsulfanyl)tetrazol-1-yl]benzoic acid?
The IUPAC name of 3-[5-(pyridin-2-ylmethylsulfanyl)tetrazol-1-yl]benzoic acid (CID 713660) is 3-[5-(pyridin-2-ylmethylsulfanyl)tetrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[5-(pyridin-2-ylmethylsulfanyl)tetrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[5-(pyridin-2-ylmethylsulfanyl)tetrazol-1-yl]benzoic acid is O=C(O)c1cccc(-n2nnnc2SCc2ccccn2)c1.
What is the InChIKey of 3-[5-(pyridin-2-ylmethylsulfanyl)tetrazol-1-yl]benzoic acid?
The InChIKey is IAWMUIKTWSHZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O2S/c20-13(21)10-4-3-6-12(8-10)19-14(16-17-18-19)22-9-11-5-1-2-7-15-11/h1-8H,9H2,(H,20,21).
What are the key properties of 3-[5-(pyridin-2-ylmethylsulfanyl)tetrazol-1-yl]benzoic acid?
3-[5-(pyridin-2-ylmethylsulfanyl)tetrazol-1-yl]benzoic acid has a molecular weight of 313.34 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(pyridin-2-ylmethylsulfanyl)tetrazol-1-yl]benzoic acid is sourced from PubChem (CID 713660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).