2-methylpropyl 4-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboxylate

C17H29N5O2 — CID 75519915

IUPAC2-methylpropyl 4-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)COC(=O)N1CCN(Cc2nnc(C3CCC3)n2C)CC1
InChIInChI=1S/C17H29N5O2/c1-13(2)12-24-17(23)22-9-7-21(8-10-22)11-15-18-19-16(20(15)3)14-5-4-6-14/h13-14H,4-12H2,1-3H3
InChIKeyASUALBOHBDOUHK-UHFFFAOYSA-N
MW335.45 g/mol
LogP1.99
Rot. Bonds5

About 2-methylpropyl 4-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboxylate

2-methylpropyl 4-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboxylate (PubChem CID 75519915) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-methylpropyl 4-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboxylate
PubChem CID75519915
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Name2-methylpropyl 4-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)COC(=O)N1CCN(Cc2nnc(C3CCC3)n2C)CC1
InChIInChI=1S/C17H29N5O2/c1-13(2)12-24-17(23)22-9-7-21(8-10-22)11-15-18-19-16(20(15)3)14-5-4-6-14/h13-14H,4-12H2,1-3H3
InChIKeyASUALBOHBDOUHK-UHFFFAOYSA-N
XLogP1.99
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-methylpropyl 4-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

propyl 3-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 70708723
ethyl 4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 70732541
propyl 4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 70717409
2,2-dimethylpropyl 4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 70749446
2-methoxyethyl 4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 70767415
butyl 4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 70773602
tert-butyl N-[(3S)-1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-N-methylcarbamate
CID 96452890
tert-butyl (2S)-4-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-methylpiperazine-1-carboxylate
CID 97318063
2-Fluoroethyl 4-(5-amino-1-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 126835075
3-methylbutyl N-methyl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate
CID 132390517
cyclopropylmethyl N-methyl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate
CID 132391976
3-fluoropropyl N-methyl-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]carbamate
CID 132391978

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboxylate (CID 75519915) is 2-methylpropyl 4-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboxylate is CC(C)COC(=O)N1CCN(Cc2nnc(C3CCC3)n2C)CC1.
What is the InChIKey of 2-methylpropyl 4-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboxylate?
The InChIKey is ASUALBOHBDOUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-13(2)12-24-17(23)22-9-7-21(8-10-22)11-15-18-19-16(20(15)3)14-5-4-6-14/h13-14H,4-12H2,1-3H3.
What are the key properties of 2-methylpropyl 4-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboxylate?
2-methylpropyl 4-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboxylate has a molecular weight of 335.45 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 75519915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).