tert-butyl (2S)-4-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-methylpiperazine-1-carboxylate

C17H29N5O2 — CID 97318063

IUPACtert-butyl (2S)-4-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(Cc2nnc(C3CC3)n2C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H29N5O2/c1-12-10-21(8-9-22(12)16(23)24-17(2,3)4)11-14-18-19-15(20(14)5)13-6-7-13/h12-13H,6-11H2,1-5H3/t12-/m0/s1
InChIKeyYCYAVUYQNCSVQR-LBPRGKRZSA-N
MW335.45 g/mol
LogP2.13
Rot. Bonds3

About tert-butyl (2S)-4-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2S)-4-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 97318063) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is tert-butyl (2S)-4-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-methylpiperazine-1-carboxylate
PubChem CID97318063
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Nametert-butyl (2S)-4-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(Cc2nnc(C3CC3)n2C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H29N5O2/c1-12-10-21(8-9-22(12)16(23)24-17(2,3)4)11-14-18-19-15(20(14)5)13-6-7-13/h12-13H,6-11H2,1-5H3/t12-/m0/s1
InChIKeyYCYAVUYQNCSVQR-LBPRGKRZSA-N
XLogP2.13
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-methylpiperazine-1-carboxylate (CID 97318063) is tert-butyl (2S)-4-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-methylpiperazine-1-carboxylate is C[C@H]1CN(Cc2nnc(C3CC3)n2C)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is YCYAVUYQNCSVQR-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-12-10-21(8-9-22(12)16(23)24-17(2,3)4)11-14-18-19-15(20(14)5)13-6-7-13/h12-13H,6-11H2,1-5H3/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-4-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2S)-4-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 335.45 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 97318063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).