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

C10H18ClN5O3 — CID 68990007

IUPAC(3R)-3-[2-[4-(hydroxymethyl)triazol-1-yl]ethyl]piperazine-1-carboxylic acid;hydrochloride
SMILESCl.O=C(O)N1CCN[C@H](CCn2cc(CO)nn2)C1
InChIInChI=1S/C10H17N5O3.ClH/c16-7-9-6-15(13-12-9)3-1-8-5-14(10(17)18)4-2-11-8;/h6,8,11,16H,1-5,7H2,(H,17,18);1H/t8-;/m1./s1
InChIKeyKGNUEAKGQIUCNR-DDWIOCJRSA-N
MW291.74 g/mol
LogP-0.47
Rot. Bonds4

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

(3R)-3-[2-[4-(hydroxymethyl)triazol-1-yl]ethyl]piperazine-1-carboxylic acid;hydrochloride (PubChem CID 68990007) has the molecular formula C10H18ClN5O3 and a molecular weight of 291.74 g/mol. Its IUPAC name is (3R)-3-[2-[4-(hydroxymethyl)triazol-1-yl]ethyl]piperazine-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3R)-3-[2-[4-(hydroxymethyl)triazol-1-yl]ethyl]piperazine-1-carboxylic acid;hydrochloride
PubChem CID68990007
Molecular FormulaC10H18ClN5O3
Molecular Weight291.74 g/mol
Exact Mass291.11
IUPAC Name(3R)-3-[2-[4-(hydroxymethyl)triazol-1-yl]ethyl]piperazine-1-carboxylic acid;hydrochloride
SMILESCl.O=C(O)N1CCN[C@H](CCn2cc(CO)nn2)C1
InChIInChI=1S/C10H17N5O3.ClH/c16-7-9-6-15(13-12-9)3-1-8-5-14(10(17)18)4-2-11-8;/h6,8,11,16H,1-5,7H2,(H,17,18);1H/t8-;/m1./s1
InChIKeyKGNUEAKGQIUCNR-DDWIOCJRSA-N
XLogP-0.47
TPSA103.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[4-(hydroxymethyl)triazol-1-yl]ethyl]piperazine-1-carboxylic acid;hydrochloride?
The IUPAC name of (3R)-3-[2-[4-(hydroxymethyl)triazol-1-yl]ethyl]piperazine-1-carboxylic acid;hydrochloride (CID 68990007) is (3R)-3-[2-[4-(hydroxymethyl)triazol-1-yl]ethyl]piperazine-1-carboxylic acid;hydrochloride.
What is the SMILES notation for (3R)-3-[2-[4-(hydroxymethyl)triazol-1-yl]ethyl]piperazine-1-carboxylic acid;hydrochloride?
The canonical SMILES for (3R)-3-[2-[4-(hydroxymethyl)triazol-1-yl]ethyl]piperazine-1-carboxylic acid;hydrochloride is Cl.O=C(O)N1CCN[C@H](CCn2cc(CO)nn2)C1.
What is the InChIKey of (3R)-3-[2-[4-(hydroxymethyl)triazol-1-yl]ethyl]piperazine-1-carboxylic acid;hydrochloride?
The InChIKey is KGNUEAKGQIUCNR-DDWIOCJRSA-N. The full InChI is InChI=1S/C10H17N5O3.ClH/c16-7-9-6-15(13-12-9)3-1-8-5-14(10(17)18)4-2-11-8;/h6,8,11,16H,1-5,7H2,(H,17,18);1H/t8-;/m1./s1.
What are the key properties of (3R)-3-[2-[4-(hydroxymethyl)triazol-1-yl]ethyl]piperazine-1-carboxylic acid;hydrochloride?
(3R)-3-[2-[4-(hydroxymethyl)triazol-1-yl]ethyl]piperazine-1-carboxylic acid;hydrochloride has a molecular weight of 291.74 g/mol, XLogP of -0.47, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-[4-(hydroxymethyl)triazol-1-yl]ethyl]piperazine-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 68990007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).