2-[5-[2-(benzhydrylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid

C18H17N5O3S — CID 5302586

IUPAC2-[5-[2-(benzhydrylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nnnc1SCC(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H17N5O3S/c24-15(12-27-18-20-21-22-23(18)11-16(25)26)19-17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,17H,11-12H2,(H,19,24)(H,25,26)
InChIKeyOBTKDTFWSBAJIK-UHFFFAOYSA-N
MW383.43 g/mol
LogP1.76
Rot. Bonds8

About 2-[5-[2-(benzhydrylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid

2-[5-[2-(benzhydrylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid (PubChem CID 5302586) has the molecular formula C18H17N5O3S and a molecular weight of 383.43 g/mol. Its IUPAC name is 2-[5-[2-(benzhydrylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-(benzhydrylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid
PubChem CID5302586
Molecular FormulaC18H17N5O3S
Molecular Weight383.43 g/mol
Exact Mass383.11
IUPAC Name2-[5-[2-(benzhydrylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nnnc1SCC(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H17N5O3S/c24-15(12-27-18-20-21-22-23(18)11-16(25)26)19-17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,17H,11-12H2,(H,19,24)(H,25,26)
InChIKeyOBTKDTFWSBAJIK-UHFFFAOYSA-N
XLogP1.76
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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N-(1-phenylethyl)-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylacetamide
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2-(1-methyltetrazol-5-yl)sulfanyl-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
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2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylacetamide
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2-[5-[2-[4-[hydroxy(methyl)arsanyl]anilino]-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid
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2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzhydrylacetamide
CID 2202664
2-(1-benzyltetrazol-5-yl)sulfanylacetic acid
CID 10800661
2-(1-benzyltetrazol-5-yl)sulfanyl-N-[1-(4-bromophenyl)ethyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(benzhydrylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[2-(benzhydrylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid (CID 5302586) is 2-[5-[2-(benzhydrylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-(benzhydrylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[2-(benzhydrylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid is O=C(O)Cn1nnnc1SCC(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[5-[2-(benzhydrylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid?
The InChIKey is OBTKDTFWSBAJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S/c24-15(12-27-18-20-21-22-23(18)11-16(25)26)19-17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,17H,11-12H2,(H,19,24)(H,25,26).
What are the key properties of 2-[5-[2-(benzhydrylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid?
2-[5-[2-(benzhydrylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid has a molecular weight of 383.43 g/mol, XLogP of 1.76, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(benzhydrylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid is sourced from PubChem (CID 5302586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).