(5S)-1,4-bis[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2,2,5-trimethylpiperazine

C21H34N8 — CID 164638861

IUPAC(5S)-1,4-bis[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2,2,5-trimethylpiperazine
SMILESC[C@H]1CN(Cc2nc(C3CC3)nn2C)C(C)(C)CN1Cc1nc(C2CC2)nn1C
InChIInChI=1S/C21H34N8/c1-14-10-29(12-18-23-20(16-8-9-16)25-27(18)5)21(2,3)13-28(14)11-17-22-19(15-6-7-15)24-26(17)4/h14-16H,6-13H2,1-5H3/t14-/m0/s1
InChIKeyKOZLBUUUZANZBK-AWEZNQCLSA-N
MW398.56 g/mol
LogP2.18
Rot. Bonds6

About (5S)-1,4-bis[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2,2,5-trimethylpiperazine

(5S)-1,4-bis[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2,2,5-trimethylpiperazine (PubChem CID 164638861) has the molecular formula C21H34N8 and a molecular weight of 398.56 g/mol. Its IUPAC name is (5S)-1,4-bis[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2,2,5-trimethylpiperazine.

Molecular Properties

Compound Name(5S)-1,4-bis[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2,2,5-trimethylpiperazine
PubChem CID164638861
Molecular FormulaC21H34N8
Molecular Weight398.56 g/mol
Exact Mass398.29
IUPAC Name(5S)-1,4-bis[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2,2,5-trimethylpiperazine
SMILESC[C@H]1CN(Cc2nc(C3CC3)nn2C)C(C)(C)CN1Cc1nc(C2CC2)nn1C
InChIInChI=1S/C21H34N8/c1-14-10-29(12-18-23-20(16-8-9-16)25-27(18)5)21(2,3)13-28(14)11-17-22-19(15-6-7-15)24-26(17)4/h14-16H,6-13H2,1-5H3/t14-/m0/s1
InChIKeyKOZLBUUUZANZBK-AWEZNQCLSA-N
XLogP2.18
TPSA67.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.56
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (5S)-1,4-bis[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2,2,5-trimethylpiperazine?
The IUPAC name of (5S)-1,4-bis[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2,2,5-trimethylpiperazine (CID 164638861) is (5S)-1,4-bis[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2,2,5-trimethylpiperazine.
What is the SMILES notation for (5S)-1,4-bis[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2,2,5-trimethylpiperazine?
The canonical SMILES for (5S)-1,4-bis[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2,2,5-trimethylpiperazine is C[C@H]1CN(Cc2nc(C3CC3)nn2C)C(C)(C)CN1Cc1nc(C2CC2)nn1C.
What is the InChIKey of (5S)-1,4-bis[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2,2,5-trimethylpiperazine?
The InChIKey is KOZLBUUUZANZBK-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H34N8/c1-14-10-29(12-18-23-20(16-8-9-16)25-27(18)5)21(2,3)13-28(14)11-17-22-19(15-6-7-15)24-26(17)4/h14-16H,6-13H2,1-5H3/t14-/m0/s1.
What are the key properties of (5S)-1,4-bis[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2,2,5-trimethylpiperazine?
(5S)-1,4-bis[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2,2,5-trimethylpiperazine has a molecular weight of 398.56 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1,4-bis[(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)methyl]-2,2,5-trimethylpiperazine is sourced from PubChem (CID 164638861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).