(3S)-1-(5-heptyl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine

C14H27N5 — CID 102797944

IUPAC(3S)-1-(5-heptyl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine
SMILESCCCCCCCc1nc(N2CCN[C@@H](C)C2)n[nH]1
InChIInChI=1S/C14H27N5/c1-3-4-5-6-7-8-13-16-14(18-17-13)19-10-9-15-12(2)11-19/h12,15H,3-11H2,1-2H3,(H,16,17,18)/t12-/m0/s1
InChIKeyLHQCMPCNMZLYOM-LBPRGKRZSA-N
MW265.40 g/mol
LogP2.12
Rot. Bonds7

About (3S)-1-(5-heptyl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine

(3S)-1-(5-heptyl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine (PubChem CID 102797944) has the molecular formula C14H27N5 and a molecular weight of 265.40 g/mol. Its IUPAC name is (3S)-1-(5-heptyl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine.

Molecular Properties

Compound Name(3S)-1-(5-heptyl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine
PubChem CID102797944
Molecular FormulaC14H27N5
Molecular Weight265.40 g/mol
Exact Mass265.23
IUPAC Name(3S)-1-(5-heptyl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine
SMILESCCCCCCCc1nc(N2CCN[C@@H](C)C2)n[nH]1
InChIInChI=1S/C14H27N5/c1-3-4-5-6-7-8-13-16-14(18-17-13)19-10-9-15-12(2)11-19/h12,15H,3-11H2,1-2H3,(H,16,17,18)/t12-/m0/s1
InChIKeyLHQCMPCNMZLYOM-LBPRGKRZSA-N
XLogP2.12
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(5-heptyl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine
CID 102797599
1-(5-pentyl-1H-1,2,4-triazol-3-yl)pyrrolidin-3-amine
CID 102793292
1-[5-(2-cyclohexylethyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798194
(3R)-3-methyl-1-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102797603
(3S)-1-[5-(2-cyclohexylethyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797846
[1-(5-hexyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]methanamine
CID 102800743
1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 103207019
1-[1-(5-heptyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]ethanamine
CID 102799158
(3R)-3-methyl-1-[5-(2-phenoxyethyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102797735
3-methyl-1-[5-(2-phenoxyethyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102798424
[1-(5-pentyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]methanamine
CID 102800741
(3R)-3-methyl-1-[5-(2-pyridin-2-ylethyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102797580

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-heptyl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine?
The IUPAC name of (3S)-1-(5-heptyl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine (CID 102797944) is (3S)-1-(5-heptyl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine.
What is the SMILES notation for (3S)-1-(5-heptyl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine?
The canonical SMILES for (3S)-1-(5-heptyl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine is CCCCCCCc1nc(N2CCN[C@@H](C)C2)n[nH]1.
What is the InChIKey of (3S)-1-(5-heptyl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine?
The InChIKey is LHQCMPCNMZLYOM-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H27N5/c1-3-4-5-6-7-8-13-16-14(18-17-13)19-10-9-15-12(2)11-19/h12,15H,3-11H2,1-2H3,(H,16,17,18)/t12-/m0/s1.
What are the key properties of (3S)-1-(5-heptyl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine?
(3S)-1-(5-heptyl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine has a molecular weight of 265.40 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5-heptyl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine is sourced from PubChem (CID 102797944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).