tert-butyl 4-[1-(2-chloro-3-pyridinyl)-5-methyltriazol-4-yl]-3-oxopiperazine-1-carboxylate

C17H21ClN6O3 — CID 58945845

IUPACtert-butyl 4-[1-(2-chloro-3-pyridinyl)-5-methyltriazol-4-yl]-3-oxopiperazine-1-carboxylate
SMILESCc1c(N2CCN(C(=O)OC(C)(C)C)CC2=O)nnn1-c1cccnc1Cl
InChIInChI=1S/C17H21ClN6O3/c1-11-15(20-21-24(11)12-6-5-7-19-14(12)18)23-9-8-22(10-13(23)25)16(26)27-17(2,3)4/h5-7H,8-10H2,1-4H3
InChIKeyHIOHZLQJIHVFNT-UHFFFAOYSA-N
MW392.85 g/mol
LogP2.21
Rot. Bonds2

About tert-butyl 4-[1-(2-chloro-3-pyridinyl)-5-methyltriazol-4-yl]-3-oxopiperazine-1-carboxylate

tert-butyl 4-[1-(2-chloro-3-pyridinyl)-5-methyltriazol-4-yl]-3-oxopiperazine-1-carboxylate (PubChem CID 58945845) has the molecular formula C17H21ClN6O3 and a molecular weight of 392.85 g/mol. Its IUPAC name is tert-butyl 4-[1-(2-chloro-3-pyridinyl)-5-methyltriazol-4-yl]-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(2-chloro-3-pyridinyl)-5-methyltriazol-4-yl]-3-oxopiperazine-1-carboxylate
PubChem CID58945845
Molecular FormulaC17H21ClN6O3
Molecular Weight392.85 g/mol
Exact Mass392.14
IUPAC Nametert-butyl 4-[1-(2-chloro-3-pyridinyl)-5-methyltriazol-4-yl]-3-oxopiperazine-1-carboxylate
SMILESCc1c(N2CCN(C(=O)OC(C)(C)C)CC2=O)nnn1-c1cccnc1Cl
InChIInChI=1S/C17H21ClN6O3/c1-11-15(20-21-24(11)12-6-5-7-19-14(12)18)23-9-8-22(10-13(23)25)16(26)27-17(2,3)4/h5-7H,8-10H2,1-4H3
InChIKeyHIOHZLQJIHVFNT-UHFFFAOYSA-N
XLogP2.21
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.85
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(2-chlorophenyl)-3-oxopiperazine-1-carboxylate
CID 67112342
tert-butyl 4-[3-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-6-yl]-3-oxopiperazine-1-carboxylate
CID 166485355
tert-butyl 4-(6-amino-4-methyl-3-pyridinyl)-3-oxopiperazine-1-carboxylate
CID 140876667
tert-butyl 4-(3-methoxy-2-pyridinyl)piperazine-1-carboxylate
CID 70571171
tert-butyl 4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazine-1-carboxylate
CID 18009110
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 131739918
tert-butyl 4-(3-tert-butylphenyl)-3-oxopiperazine-1-carboxylate
CID 11688552
tert-butyl 4-[3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 168503568
tert-butyl 4-[2-[2-(hydroxymethyl)phenoxy]phenyl]-3-oxopiperazine-1-carboxylate
CID 18691017
tert-butyl 4-(5-amino-3-methyl-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(5-amino-2-pyridinyl)-3-oxopiperazine-1-carboxylate
CID 68629064
tert-butyl 4-[1-(3-chloro-2-pyridinyl)ethyl]piperazine-1-carboxylate
CID 77441244
tert-butyl 3-oxo-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 71304664

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(2-chloro-3-pyridinyl)-5-methyltriazol-4-yl]-3-oxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(2-chloro-3-pyridinyl)-5-methyltriazol-4-yl]-3-oxopiperazine-1-carboxylate (CID 58945845) is tert-butyl 4-[1-(2-chloro-3-pyridinyl)-5-methyltriazol-4-yl]-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(2-chloro-3-pyridinyl)-5-methyltriazol-4-yl]-3-oxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(2-chloro-3-pyridinyl)-5-methyltriazol-4-yl]-3-oxopiperazine-1-carboxylate is Cc1c(N2CCN(C(=O)OC(C)(C)C)CC2=O)nnn1-c1cccnc1Cl.
What is the InChIKey of tert-butyl 4-[1-(2-chloro-3-pyridinyl)-5-methyltriazol-4-yl]-3-oxopiperazine-1-carboxylate?
The InChIKey is HIOHZLQJIHVFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN6O3/c1-11-15(20-21-24(11)12-6-5-7-19-14(12)18)23-9-8-22(10-13(23)25)16(26)27-17(2,3)4/h5-7H,8-10H2,1-4H3.
What are the key properties of tert-butyl 4-[1-(2-chloro-3-pyridinyl)-5-methyltriazol-4-yl]-3-oxopiperazine-1-carboxylate?
tert-butyl 4-[1-(2-chloro-3-pyridinyl)-5-methyltriazol-4-yl]-3-oxopiperazine-1-carboxylate has a molecular weight of 392.85 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(2-chloro-3-pyridinyl)-5-methyltriazol-4-yl]-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 58945845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).