(3S)-1-[5-[(3-ethoxycyclobutyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine

C14H25N5O — CID 103162664

IUPAC(3S)-1-[5-[(3-ethoxycyclobutyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
SMILESCCOC1CC(Cc2nc(N3CCN[C@@H](C)C3)n[nH]2)C1
InChIInChI=1S/C14H25N5O/c1-3-20-12-6-11(7-12)8-13-16-14(18-17-13)19-5-4-15-10(2)9-19/h10-12,15H,3-9H2,1-2H3,(H,16,17,18)/t10-,11?,12?/m0/s1
InChIKeyFUGVGGZSJFIMSX-UNXYVOJBSA-N
MW279.39 g/mol
LogP0.96
Rot. Bonds5

About (3S)-1-[5-[(3-ethoxycyclobutyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine

(3S)-1-[5-[(3-ethoxycyclobutyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine (PubChem CID 103162664) has the molecular formula C14H25N5O and a molecular weight of 279.39 g/mol. Its IUPAC name is (3S)-1-[5-[(3-ethoxycyclobutyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine.

Molecular Properties

Compound Name(3S)-1-[5-[(3-ethoxycyclobutyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
PubChem CID103162664
Molecular FormulaC14H25N5O
Molecular Weight279.39 g/mol
Exact Mass279.21
IUPAC Name(3S)-1-[5-[(3-ethoxycyclobutyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
SMILESCCOC1CC(Cc2nc(N3CCN[C@@H](C)C3)n[nH]2)C1
InChIInChI=1S/C14H25N5O/c1-3-20-12-6-11(7-12)8-13-16-14(18-17-13)19-5-4-15-10(2)9-19/h10-12,15H,3-9H2,1-2H3,(H,16,17,18)/t10-,11?,12?/m0/s1
InChIKeyFUGVGGZSJFIMSX-UNXYVOJBSA-N
XLogP0.96
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-1-[5-[(3-ethoxycyclobutyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine with MolForge

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Related Compounds

(3S,5S)-1-methyl-5-[3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-3-amine
CID 74234861
1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine
CID 103206995
4-methyl-1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-3-amine
CID 103206997
1-(3,3-difluorocyclobutyl)-N-[[3-(4-methylmorpholin-3-yl)-1H-1,2,4-triazol-5-yl]methyl]ethanamine
CID 132349921
1-(oxan-4-yl)-N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethyl]propan-2-amine
CID 136571436
4-(oxiran-2-yl)-1-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)piperidine
CID 163780408
1-[5-(oxan-3-yl)-1H-1,2,4-triazol-3-yl]ethanamine
CID 65333475
1-[5-(Oxan-4-yl)-1h-1,2,4-triazol-3-yl]ethan-1-amine
CID 65334199
N-[2-(oxan-4-yl)-1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
CID 65360410
N-[oxan-4-yl(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 65360467
N-ethyl-2-(oxan-4-yl)-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 65360616
N-[oxan-4-yl(1H-1,2,4-triazol-5-yl)methyl]ethanamine
CID 65360674

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-[(3-ethoxycyclobutyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The IUPAC name of (3S)-1-[5-[(3-ethoxycyclobutyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine (CID 103162664) is (3S)-1-[5-[(3-ethoxycyclobutyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine.
What is the SMILES notation for (3S)-1-[5-[(3-ethoxycyclobutyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The canonical SMILES for (3S)-1-[5-[(3-ethoxycyclobutyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine is CCOC1CC(Cc2nc(N3CCN[C@@H](C)C3)n[nH]2)C1.
What is the InChIKey of (3S)-1-[5-[(3-ethoxycyclobutyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The InChIKey is FUGVGGZSJFIMSX-UNXYVOJBSA-N. The full InChI is InChI=1S/C14H25N5O/c1-3-20-12-6-11(7-12)8-13-16-14(18-17-13)19-5-4-15-10(2)9-19/h10-12,15H,3-9H2,1-2H3,(H,16,17,18)/t10-,11?,12?/m0/s1.
What are the key properties of (3S)-1-[5-[(3-ethoxycyclobutyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
(3S)-1-[5-[(3-ethoxycyclobutyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine has a molecular weight of 279.39 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-[(3-ethoxycyclobutyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine is sourced from PubChem (CID 103162664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).