2-[3-(1-phenyltetrazol-5-yl)sulfanylazetidin-3-yl]acetic acid

C12H13N5O2S — CID 107141025

IUPAC2-[3-(1-phenyltetrazol-5-yl)sulfanylazetidin-3-yl]acetic acid
SMILESO=C(O)CC1(Sc2nnnn2-c2ccccc2)CNC1
InChIInChI=1S/C12H13N5O2S/c18-10(19)6-12(7-13-8-12)20-11-14-15-16-17(11)9-4-2-1-3-5-9/h1-5,13H,6-8H2,(H,18,19)
InChIKeyNCQDUAGRASEAOM-UHFFFAOYSA-N
MW291.34 g/mol
LogP0.57
Rot. Bonds5

About 2-[3-(1-phenyltetrazol-5-yl)sulfanylazetidin-3-yl]acetic acid

2-[3-(1-phenyltetrazol-5-yl)sulfanylazetidin-3-yl]acetic acid (PubChem CID 107141025) has the molecular formula C12H13N5O2S and a molecular weight of 291.34 g/mol. Its IUPAC name is 2-[3-(1-phenyltetrazol-5-yl)sulfanylazetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(1-phenyltetrazol-5-yl)sulfanylazetidin-3-yl]acetic acid
PubChem CID107141025
Molecular FormulaC12H13N5O2S
Molecular Weight291.34 g/mol
Exact Mass291.08
IUPAC Name2-[3-(1-phenyltetrazol-5-yl)sulfanylazetidin-3-yl]acetic acid
SMILESO=C(O)CC1(Sc2nnnn2-c2ccccc2)CNC1
InChIInChI=1S/C12H13N5O2S/c18-10(19)6-12(7-13-8-12)20-11-14-15-16-17(11)9-4-2-1-3-5-9/h1-5,13H,6-8H2,(H,18,19)
InChIKeyNCQDUAGRASEAOM-UHFFFAOYSA-N
XLogP0.57
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(1-cyclopropyltetrazol-5-yl)sulfanylazetidin-3-yl]acetic acid
CID 107141058
1-(1-adamantyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
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2-(1-phenyltetrazol-5-yl)sulfanyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]acetamide
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S-(1-phenyltetrazol-5-yl) 2-(1-phenyltetrazol-5-yl)sulfanylethanethioate
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(1-phenyltetrazol-5-yl)sulfanylcarbamic acid
CID 19435783
3-(1-phenyltetrazol-5-yl)sulfanylpentanoic acid
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S-(1-phenyltetrazol-5-yl)thiohydroxylamine
CID 170760951
2,2-difluoro-2-(1-phenyltetrazol-5-yl)sulfanylacetic acid
CID 81218371
2-[1-[(1-phenyltetrazol-5-yl)amino]cyclopentyl]acetic acid
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2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanoic acid
CID 43538118
S-(1-phenyltetrazol-5-yl) piperidine-1-carbothioate
CID 22964966

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-phenyltetrazol-5-yl)sulfanylazetidin-3-yl]acetic acid?
The IUPAC name of 2-[3-(1-phenyltetrazol-5-yl)sulfanylazetidin-3-yl]acetic acid (CID 107141025) is 2-[3-(1-phenyltetrazol-5-yl)sulfanylazetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[3-(1-phenyltetrazol-5-yl)sulfanylazetidin-3-yl]acetic acid?
The canonical SMILES for 2-[3-(1-phenyltetrazol-5-yl)sulfanylazetidin-3-yl]acetic acid is O=C(O)CC1(Sc2nnnn2-c2ccccc2)CNC1.
What is the InChIKey of 2-[3-(1-phenyltetrazol-5-yl)sulfanylazetidin-3-yl]acetic acid?
The InChIKey is NCQDUAGRASEAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2S/c18-10(19)6-12(7-13-8-12)20-11-14-15-16-17(11)9-4-2-1-3-5-9/h1-5,13H,6-8H2,(H,18,19).
What are the key properties of 2-[3-(1-phenyltetrazol-5-yl)sulfanylazetidin-3-yl]acetic acid?
2-[3-(1-phenyltetrazol-5-yl)sulfanylazetidin-3-yl]acetic acid has a molecular weight of 291.34 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-phenyltetrazol-5-yl)sulfanylazetidin-3-yl]acetic acid is sourced from PubChem (CID 107141025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).