2-[1-[3-(diethylamino)-3-oxopropyl]tetrazol-5-yl]sulfanylacetic acid

C10H17N5O3S — CID 113411581

IUPAC2-[1-[3-(diethylamino)-3-oxopropyl]tetrazol-5-yl]sulfanylacetic acid
SMILESCCN(CC)C(=O)CCn1nnnc1SCC(=O)O
InChIInChI=1S/C10H17N5O3S/c1-3-14(4-2)8(16)5-6-15-10(11-12-13-15)19-7-9(17)18/h3-7H2,1-2H3,(H,17,18)
InChIKeyZYWWOBSDSNPJDF-UHFFFAOYSA-N
MW287.35 g/mol
LogP0.11
Rot. Bonds8

About 2-[1-[3-(diethylamino)-3-oxopropyl]tetrazol-5-yl]sulfanylacetic acid

2-[1-[3-(diethylamino)-3-oxopropyl]tetrazol-5-yl]sulfanylacetic acid (PubChem CID 113411581) has the molecular formula C10H17N5O3S and a molecular weight of 287.35 g/mol. Its IUPAC name is 2-[1-[3-(diethylamino)-3-oxopropyl]tetrazol-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[3-(diethylamino)-3-oxopropyl]tetrazol-5-yl]sulfanylacetic acid
PubChem CID113411581
Molecular FormulaC10H17N5O3S
Molecular Weight287.35 g/mol
Exact Mass287.11
IUPAC Name2-[1-[3-(diethylamino)-3-oxopropyl]tetrazol-5-yl]sulfanylacetic acid
SMILESCCN(CC)C(=O)CCn1nnnc1SCC(=O)O
InChIInChI=1S/C10H17N5O3S/c1-3-14(4-2)8(16)5-6-15-10(11-12-13-15)19-7-9(17)18/h3-7H2,1-2H3,(H,17,18)
InChIKeyZYWWOBSDSNPJDF-UHFFFAOYSA-N
XLogP0.11
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-[3-(diethylamino)propyl]tetrazol-5-yl]sulfanylacetic acid
CID 29070562
2-[1-(2-pyrazol-1-ylethyl)tetrazol-5-yl]sulfanylacetic acid
CID 54951501
2-[1-[3-[methyl(propan-2-yl)amino]propyl]tetrazol-5-yl]sulfanylacetic acid
CID 114139243
N,N-di(propan-2-yl)-2-(1-propyltetrazol-5-yl)sulfanylacetamide
CID 652193
2-[1-[2-(1,3-thiazol-2-yl)ethyl]tetrazol-5-yl]sulfanylacetic acid
CID 55174450
2-(1-benzyltetrazol-5-yl)sulfanylacetic acid
CID 10800661
2-[1-(4-methoxy-2,2-dimethylbutyl)tetrazol-5-yl]sulfanylacetic acid
CID 114125789
2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N,N-diethylacetamide
CID 858457
2-[5-[2-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylethylsulfanyl]tetrazol-1-yl]acetic acid
CID 56983415
2-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]tetrazol-5-yl]sulfanylacetic acid
CID 54964497
2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-ethylamino]acetic acid
CID 54900172
N-ethyl-3-(1-methyltetrazol-5-yl)sulfanyl-N-[(E)-3-phenylprop-2-enyl]propanamide
CID 46983852

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(diethylamino)-3-oxopropyl]tetrazol-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[3-(diethylamino)-3-oxopropyl]tetrazol-5-yl]sulfanylacetic acid (CID 113411581) is 2-[1-[3-(diethylamino)-3-oxopropyl]tetrazol-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[3-(diethylamino)-3-oxopropyl]tetrazol-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[3-(diethylamino)-3-oxopropyl]tetrazol-5-yl]sulfanylacetic acid is CCN(CC)C(=O)CCn1nnnc1SCC(=O)O.
What is the InChIKey of 2-[1-[3-(diethylamino)-3-oxopropyl]tetrazol-5-yl]sulfanylacetic acid?
The InChIKey is ZYWWOBSDSNPJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O3S/c1-3-14(4-2)8(16)5-6-15-10(11-12-13-15)19-7-9(17)18/h3-7H2,1-2H3,(H,17,18).
What are the key properties of 2-[1-[3-(diethylamino)-3-oxopropyl]tetrazol-5-yl]sulfanylacetic acid?
2-[1-[3-(diethylamino)-3-oxopropyl]tetrazol-5-yl]sulfanylacetic acid has a molecular weight of 287.35 g/mol, XLogP of 0.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(diethylamino)-3-oxopropyl]tetrazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 113411581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).