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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Related Compounds

methyl 3-(1-methyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate
CID 79654534
1-amino-3-(1-cyclopropyltetrazol-5-yl)sulfanylcyclohexane-1-carboxamide
CID 79634807
3-(1-methylpyrazol-4-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79653952
3-(4-methylpyrimidin-2-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79654341
3-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79653721
3-(4-cyclopropylpiperazin-1-yl)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79647686
3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 102925791
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-prop-2-ynylpropanamide
CID 47145690
3-(1-methyltetrazol-5-yl)sulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid
CID 79634793
3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79653898
(2S)-2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-cyclopropylpropanamide
CID 26012514
1-(1-adamantyl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropan-1-one
CID 46639374

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).