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

C15H27N5 — CID 102797846

IUPAC(3S)-1-[5-(2-cyclohexylethyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
SMILESC[C@H]1CN(c2n[nH]c(CCC3CCCCC3)n2)CCN1
InChIInChI=1S/C15H27N5/c1-12-11-20(10-9-16-12)15-17-14(18-19-15)8-7-13-5-3-2-4-6-13/h12-13,16H,2-11H2,1H3,(H,17,18,19)/t12-/m0/s1
InChIKeyKFSKBQJKXBRPTF-LBPRGKRZSA-N
MW277.42 g/mol
LogP2.12
Rot. Bonds4

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

(3S)-1-[5-(2-cyclohexylethyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine (PubChem CID 102797846) has the molecular formula C15H27N5 and a molecular weight of 277.42 g/mol. Its IUPAC name is (3S)-1-[5-(2-cyclohexylethyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine.

Molecular Properties

Compound Name(3S)-1-[5-(2-cyclohexylethyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
PubChem CID102797846
Molecular FormulaC15H27N5
Molecular Weight277.42 g/mol
Exact Mass277.23
IUPAC Name(3S)-1-[5-(2-cyclohexylethyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
SMILESC[C@H]1CN(c2n[nH]c(CCC3CCCCC3)n2)CCN1
InChIInChI=1S/C15H27N5/c1-12-11-20(10-9-16-12)15-17-14(18-19-15)8-7-13-5-3-2-4-6-13/h12-13,16H,2-11H2,1H3,(H,17,18,19)/t12-/m0/s1
InChIKeyKFSKBQJKXBRPTF-LBPRGKRZSA-N
XLogP2.12
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.42
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(2-cyclohexylethyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798194
[1-[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
CID 102800042
(3S)-1-(5-heptyl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine
CID 102797944
(3R)-1-(5-heptyl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine
CID 102797599
(3R)-3-methyl-1-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102797603
(3S)-1-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine
CID 102797916
3-methyl-1-[5-(oxan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102798480
(3S)-3-methyl-1-[5-(oxan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102798140
1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 103207019
3-methyl-1-[5-(2-phenoxyethyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102798424
(3R)-3-methyl-1-[5-(2-phenoxyethyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102797735
(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-(2-cyclohexylethyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The IUPAC name of (3S)-1-[5-(2-cyclohexylethyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine (CID 102797846) is (3S)-1-[5-(2-cyclohexylethyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine.
What is the SMILES notation for (3S)-1-[5-(2-cyclohexylethyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The canonical SMILES for (3S)-1-[5-(2-cyclohexylethyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine is C[C@H]1CN(c2n[nH]c(CCC3CCCCC3)n2)CCN1.
What is the InChIKey of (3S)-1-[5-(2-cyclohexylethyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The InChIKey is KFSKBQJKXBRPTF-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H27N5/c1-12-11-20(10-9-16-12)15-17-14(18-19-15)8-7-13-5-3-2-4-6-13/h12-13,16H,2-11H2,1H3,(H,17,18,19)/t12-/m0/s1.
What are the key properties of (3S)-1-[5-(2-cyclohexylethyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
(3S)-1-[5-(2-cyclohexylethyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine has a molecular weight of 277.42 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-(2-cyclohexylethyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine is sourced from PubChem (CID 102797846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).