(3R)-3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperazine-1-carboxylic acid;hydrochloride

C10H18ClN5O2S — CID 68985524

IUPAC(3R)-3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperazine-1-carboxylic acid;hydrochloride
SMILESCl.Cn1cnnc1SCC[C@@H]1CN(C(=O)O)CCN1
InChIInChI=1S/C10H17N5O2S.ClH/c1-14-7-12-13-9(14)18-5-2-8-6-15(10(16)17)4-3-11-8;/h7-8,11H,2-6H2,1H3,(H,16,17);1H/t8-;/m1./s1
InChIKeyXALAWQGWMQLGMJ-DDWIOCJRSA-N
MW307.81 g/mol
LogP0.67
Rot. Bonds4

About (3R)-3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperazine-1-carboxylic acid;hydrochloride

(3R)-3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperazine-1-carboxylic acid;hydrochloride (PubChem CID 68985524) has the molecular formula C10H18ClN5O2S and a molecular weight of 307.81 g/mol. Its IUPAC name is (3R)-3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperazine-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3R)-3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperazine-1-carboxylic acid;hydrochloride
PubChem CID68985524
Molecular FormulaC10H18ClN5O2S
Molecular Weight307.81 g/mol
Exact Mass307.09
IUPAC Name(3R)-3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperazine-1-carboxylic acid;hydrochloride
SMILESCl.Cn1cnnc1SCC[C@@H]1CN(C(=O)O)CCN1
InChIInChI=1S/C10H17N5O2S.ClH/c1-14-7-12-13-9(14)18-5-2-8-6-15(10(16)17)4-3-11-8;/h7-8,11H,2-6H2,1H3,(H,16,17);1H/t8-;/m1./s1
InChIKeyXALAWQGWMQLGMJ-DDWIOCJRSA-N
XLogP0.67
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.81
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperazine-1-carboxylic acid;hydrochloride?
The IUPAC name of (3R)-3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperazine-1-carboxylic acid;hydrochloride (CID 68985524) is (3R)-3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperazine-1-carboxylic acid;hydrochloride.
What is the SMILES notation for (3R)-3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperazine-1-carboxylic acid;hydrochloride?
The canonical SMILES for (3R)-3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperazine-1-carboxylic acid;hydrochloride is Cl.Cn1cnnc1SCC[C@@H]1CN(C(=O)O)CCN1.
What is the InChIKey of (3R)-3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperazine-1-carboxylic acid;hydrochloride?
The InChIKey is XALAWQGWMQLGMJ-DDWIOCJRSA-N. The full InChI is InChI=1S/C10H17N5O2S.ClH/c1-14-7-12-13-9(14)18-5-2-8-6-15(10(16)17)4-3-11-8;/h7-8,11H,2-6H2,1H3,(H,16,17);1H/t8-;/m1./s1.
What are the key properties of (3R)-3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperazine-1-carboxylic acid;hydrochloride?
(3R)-3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperazine-1-carboxylic acid;hydrochloride has a molecular weight of 307.81 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperazine-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 68985524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).