propan-2-yl 1-(cyclopentylmethyl)-5-methyltriazole-4-carboxylate

C13H21N3O2 — CID 122148844

IUPACpropan-2-yl 1-(cyclopentylmethyl)-5-methyltriazole-4-carboxylate
SMILESCc1c(C(=O)OC(C)C)nnn1CC1CCCC1
InChIInChI=1S/C13H21N3O2/c1-9(2)18-13(17)12-10(3)16(15-14-12)8-11-6-4-5-7-11/h9,11H,4-8H2,1-3H3
InChIKeyDVORWNINUSDIHA-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.34
Rot. Bonds4

About propan-2-yl 1-(cyclopentylmethyl)-5-methyltriazole-4-carboxylate

propan-2-yl 1-(cyclopentylmethyl)-5-methyltriazole-4-carboxylate (PubChem CID 122148844) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is propan-2-yl 1-(cyclopentylmethyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-(cyclopentylmethyl)-5-methyltriazole-4-carboxylate
PubChem CID122148844
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Namepropan-2-yl 1-(cyclopentylmethyl)-5-methyltriazole-4-carboxylate
SMILESCc1c(C(=O)OC(C)C)nnn1CC1CCCC1
InChIInChI=1S/C13H21N3O2/c1-9(2)18-13(17)12-10(3)16(15-14-12)8-11-6-4-5-7-11/h9,11H,4-8H2,1-3H3
InChIKeyDVORWNINUSDIHA-UHFFFAOYSA-N
XLogP2.34
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-(cyclopentylmethyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of propan-2-yl 1-(cyclopentylmethyl)-5-methyltriazole-4-carboxylate (CID 122148844) is propan-2-yl 1-(cyclopentylmethyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for propan-2-yl 1-(cyclopentylmethyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for propan-2-yl 1-(cyclopentylmethyl)-5-methyltriazole-4-carboxylate is Cc1c(C(=O)OC(C)C)nnn1CC1CCCC1.
What is the InChIKey of propan-2-yl 1-(cyclopentylmethyl)-5-methyltriazole-4-carboxylate?
The InChIKey is DVORWNINUSDIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-9(2)18-13(17)12-10(3)16(15-14-12)8-11-6-4-5-7-11/h9,11H,4-8H2,1-3H3.
What are the key properties of propan-2-yl 1-(cyclopentylmethyl)-5-methyltriazole-4-carboxylate?
propan-2-yl 1-(cyclopentylmethyl)-5-methyltriazole-4-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-(cyclopentylmethyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 122148844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).