1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(5-thiophen-2-yltetrazol-2-yl)ethanone

C13H17N5O2S — CID 115966127

IUPAC1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(5-thiophen-2-yltetrazol-2-yl)ethanone
SMILESCC(O)C1CCN(C(=O)Cn2nnc(-c3cccs3)n2)C1
InChIInChI=1S/C13H17N5O2S/c1-9(19)10-4-5-17(7-10)12(20)8-18-15-13(14-16-18)11-3-2-6-21-11/h2-3,6,9-10,19H,4-5,7-8H2,1H3
InChIKeyIYRVVWNLYQHCSY-UHFFFAOYSA-N
MW307.38 g/mol
LogP0.63
Rot. Bonds4

About 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(5-thiophen-2-yltetrazol-2-yl)ethanone

1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(5-thiophen-2-yltetrazol-2-yl)ethanone (PubChem CID 115966127) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(5-thiophen-2-yltetrazol-2-yl)ethanone.

Molecular Properties

Compound Name1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(5-thiophen-2-yltetrazol-2-yl)ethanone
PubChem CID115966127
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC Name1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(5-thiophen-2-yltetrazol-2-yl)ethanone
SMILESCC(O)C1CCN(C(=O)Cn2nnc(-c3cccs3)n2)C1
InChIInChI=1S/C13H17N5O2S/c1-9(19)10-4-5-17(7-10)12(20)8-18-15-13(14-16-18)11-3-2-6-21-11/h2-3,6,9-10,19H,4-5,7-8H2,1H3
InChIKeyIYRVVWNLYQHCSY-UHFFFAOYSA-N
XLogP0.63
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2-methylmorpholin-4-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone
CID 51074753
propan-2-yl 2-(5-thiophen-2-yltetrazol-2-yl)acetate
CID 862090
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone
CID 17475815
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-thiophen-2-ylsulfanylethanone
CID 112627208
N-(cyclopropylmethyl)-2-(5-thiophen-2-yltetrazol-2-yl)acetamide
CID 856765
(4R)-3-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 61144444
N-(1-hydroxybutan-2-yl)-2-(5-thiophen-2-yltetrazol-2-yl)acetamide
CID 43393225
2-[cyclopropyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]acetic acid
CID 60827025
N-(2,3-dihydroxypropyl)-2-(5-thiophen-2-yltetrazol-2-yl)acetamide
CID 66175567
N-(2-ethylphenyl)-2-(5-thiophen-2-yltetrazol-2-yl)acetamide
CID 646110
N-(cyclopenten-1-yl)-N-ethyl-2-(5-thiophen-2-yltetrazol-2-yl)acetamide
CID 9114265
2-[[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]acetic acid
CID 43354422

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(5-thiophen-2-yltetrazol-2-yl)ethanone?
The IUPAC name of 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(5-thiophen-2-yltetrazol-2-yl)ethanone (CID 115966127) is 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(5-thiophen-2-yltetrazol-2-yl)ethanone.
What is the SMILES notation for 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(5-thiophen-2-yltetrazol-2-yl)ethanone?
The canonical SMILES for 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(5-thiophen-2-yltetrazol-2-yl)ethanone is CC(O)C1CCN(C(=O)Cn2nnc(-c3cccs3)n2)C1.
What is the InChIKey of 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(5-thiophen-2-yltetrazol-2-yl)ethanone?
The InChIKey is IYRVVWNLYQHCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-9(19)10-4-5-17(7-10)12(20)8-18-15-13(14-16-18)11-3-2-6-21-11/h2-3,6,9-10,19H,4-5,7-8H2,1H3.
What are the key properties of 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(5-thiophen-2-yltetrazol-2-yl)ethanone?
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(5-thiophen-2-yltetrazol-2-yl)ethanone has a molecular weight of 307.38 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(5-thiophen-2-yltetrazol-2-yl)ethanone is sourced from PubChem (CID 115966127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).