3-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid

C13H21N5O2S — CID 79645467

IUPAC3-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
SMILESCC(C)NC1(C(=O)O)CCC(Sc2nnnn2C2CC2)C1
InChIInChI=1S/C13H21N5O2S/c1-8(2)14-13(11(19)20)6-5-10(7-13)21-12-15-16-17-18(12)9-3-4-9/h8-10,14H,3-7H2,1-2H3,(H,19,20)
InChIKeyIPEYXZALONPHJV-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.47
Rot. Bonds6

About 3-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid

3-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid (PubChem CID 79645467) has the molecular formula C13H21N5O2S and a molecular weight of 311.41 g/mol. Its IUPAC name is 3-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
PubChem CID79645467
Molecular FormulaC13H21N5O2S
Molecular Weight311.41 g/mol
Exact Mass311.14
IUPAC Name3-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
SMILESCC(C)NC1(C(=O)O)CCC(Sc2nnnn2C2CC2)C1
InChIInChI=1S/C13H21N5O2S/c1-8(2)14-13(11(19)20)6-5-10(7-13)21-12-15-16-17-18(12)9-3-4-9/h8-10,14H,3-7H2,1-2H3,(H,19,20)
InChIKeyIPEYXZALONPHJV-UHFFFAOYSA-N
XLogP1.47
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid?
The IUPAC name of 3-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid (CID 79645467) is 3-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid is CC(C)NC1(C(=O)O)CCC(Sc2nnnn2C2CC2)C1.
What is the InChIKey of 3-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid?
The InChIKey is IPEYXZALONPHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2S/c1-8(2)14-13(11(19)20)6-5-10(7-13)21-12-15-16-17-18(12)9-3-4-9/h8-10,14H,3-7H2,1-2H3,(H,19,20).
What are the key properties of 3-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid?
3-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid has a molecular weight of 311.41 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 79645467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).