propan-2-yl 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate

C19H31N5O2 — CID 70782580

IUPACpropan-2-yl 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(c2nnc(CN3CCCC3)n2C2CC2)CC1
InChIInChI=1S/C19H31N5O2/c1-14(2)26-19(25)23-11-7-15(8-12-23)18-21-20-17(24(18)16-5-6-16)13-22-9-3-4-10-22/h14-16H,3-13H2,1-2H3
InChIKeyQLWMULRIZQMYQK-UHFFFAOYSA-N
MW361.49 g/mol
LogP2.93
Rot. Bonds5

About propan-2-yl 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate

propan-2-yl 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate (PubChem CID 70782580) has the molecular formula C19H31N5O2 and a molecular weight of 361.49 g/mol. Its IUPAC name is propan-2-yl 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
PubChem CID70782580
Molecular FormulaC19H31N5O2
Molecular Weight361.49 g/mol
Exact Mass361.25
IUPAC Namepropan-2-yl 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(c2nnc(CN3CCCC3)n2C2CC2)CC1
InChIInChI=1S/C19H31N5O2/c1-14(2)26-19(25)23-11-7-15(8-12-23)18-21-20-17(24(18)16-5-6-16)13-22-9-3-4-10-22/h14-16H,3-13H2,1-2H3
InChIKeyQLWMULRIZQMYQK-UHFFFAOYSA-N
XLogP2.93
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate (CID 70782580) is propan-2-yl 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(c2nnc(CN3CCCC3)n2C2CC2)CC1.
What is the InChIKey of propan-2-yl 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
The InChIKey is QLWMULRIZQMYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O2/c1-14(2)26-19(25)23-11-7-15(8-12-23)18-21-20-17(24(18)16-5-6-16)13-22-9-3-4-10-22/h14-16H,3-13H2,1-2H3.
What are the key properties of propan-2-yl 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
propan-2-yl 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate has a molecular weight of 361.49 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 70782580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).