1-pyrrolidin-3-yltriazole-4-carboxylic acid;hydrochloride

C7H11ClN4O2 — CID 19005967

IUPAC1-pyrrolidin-3-yltriazole-4-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1cn(C2CCNC2)nn1
InChIInChI=1S/C7H10N4O2.ClH/c12-7(13)6-4-11(10-9-6)5-1-2-8-3-5;/h4-5,8H,1-3H2,(H,12,13);1H
InChIKeyHASFMVYYMSTNCU-UHFFFAOYSA-N
MW218.64 g/mol
LogP-0.07
Rot. Bonds2

About 1-pyrrolidin-3-yltriazole-4-carboxylic acid;hydrochloride

1-pyrrolidin-3-yltriazole-4-carboxylic acid;hydrochloride (PubChem CID 19005967) has the molecular formula C7H11ClN4O2 and a molecular weight of 218.64 g/mol. Its IUPAC name is 1-pyrrolidin-3-yltriazole-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-pyrrolidin-3-yltriazole-4-carboxylic acid;hydrochloride
PubChem CID19005967
Molecular FormulaC7H11ClN4O2
Molecular Weight218.64 g/mol
Exact Mass218.06
IUPAC Name1-pyrrolidin-3-yltriazole-4-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1cn(C2CCNC2)nn1
InChIInChI=1S/C7H10N4O2.ClH/c12-7(13)6-4-11(10-9-6)5-1-2-8-3-5;/h4-5,8H,1-3H2,(H,12,13);1H
InChIKeyHASFMVYYMSTNCU-UHFFFAOYSA-N
XLogP-0.07
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.64
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-3-yltriazole-4-carboxylic acid;hydrochloride?
The IUPAC name of 1-pyrrolidin-3-yltriazole-4-carboxylic acid;hydrochloride (CID 19005967) is 1-pyrrolidin-3-yltriazole-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-pyrrolidin-3-yltriazole-4-carboxylic acid;hydrochloride?
The canonical SMILES for 1-pyrrolidin-3-yltriazole-4-carboxylic acid;hydrochloride is Cl.O=C(O)c1cn(C2CCNC2)nn1.
What is the InChIKey of 1-pyrrolidin-3-yltriazole-4-carboxylic acid;hydrochloride?
The InChIKey is HASFMVYYMSTNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O2.ClH/c12-7(13)6-4-11(10-9-6)5-1-2-8-3-5;/h4-5,8H,1-3H2,(H,12,13);1H.
What are the key properties of 1-pyrrolidin-3-yltriazole-4-carboxylic acid;hydrochloride?
1-pyrrolidin-3-yltriazole-4-carboxylic acid;hydrochloride has a molecular weight of 218.64 g/mol, XLogP of -0.07, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-3-yltriazole-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 19005967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).