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

C13H21F2N5 — CID 102798122

IUPAC(3S)-1-[5-(4,4-difluorocyclohexyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
SMILESC[C@H]1CN(c2n[nH]c(C3CCC(F)(F)CC3)n2)CCN1
InChIInChI=1S/C13H21F2N5/c1-9-8-20(7-6-16-9)12-17-11(18-19-12)10-2-4-13(14,15)5-3-10/h9-10,16H,2-8H2,1H3,(H,17,18,19)/t9-/m0/s1
InChIKeyGJNJAKIDOLWXAE-VIFPVBQESA-N
MW285.34 g/mol
LogP1.90
Rot. Bonds2

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

(3S)-1-[5-(4,4-difluorocyclohexyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine (PubChem CID 102798122) has the molecular formula C13H21F2N5 and a molecular weight of 285.34 g/mol. Its IUPAC name is (3S)-1-[5-(4,4-difluorocyclohexyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine.

Molecular Properties

Compound Name(3S)-1-[5-(4,4-difluorocyclohexyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
PubChem CID102798122
Molecular FormulaC13H21F2N5
Molecular Weight285.34 g/mol
Exact Mass285.18
IUPAC Name(3S)-1-[5-(4,4-difluorocyclohexyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
SMILESC[C@H]1CN(c2n[nH]c(C3CCC(F)(F)CC3)n2)CCN1
InChIInChI=1S/C13H21F2N5/c1-9-8-20(7-6-16-9)12-17-11(18-19-12)10-2-4-13(14,15)5-3-10/h9-10,16H,2-8H2,1H3,(H,17,18,19)/t9-/m0/s1
InChIKeyGJNJAKIDOLWXAE-VIFPVBQESA-N
XLogP1.90
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)piperidine
CID 61336802
Sdccgsbi-0659129.P001
CID 53192268
(2R*,6S*)-1-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2,6-dimethylpiperidine
CID 50973592
2-methyl-N-[3-(trifluoromethyl)cyclohexyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 121515910
(2S)-2-[3-isobutyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]piperidine
CID 131942532
trans-(1S,2S)-N-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-(2,2,2-trifluoroethyl)cyclohexan-1-amine
CID 137992724
2,2-difluoro-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]spiro[2.5]octan-6-amine
CID 164637105
4-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]piperidine
CID 82569094
4-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine
CID 84037643
4-[[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl]piperidine
CID 174288083
N-[3-(1H-1,2,4-triazol-5-yl)propyl]-4-(trifluoromethyl)cyclohexan-1-amine
CID 64753676
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine
CID 64753875

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-(4,4-difluorocyclohexyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The IUPAC name of (3S)-1-[5-(4,4-difluorocyclohexyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine (CID 102798122) is (3S)-1-[5-(4,4-difluorocyclohexyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine.
What is the SMILES notation for (3S)-1-[5-(4,4-difluorocyclohexyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The canonical SMILES for (3S)-1-[5-(4,4-difluorocyclohexyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine is C[C@H]1CN(c2n[nH]c(C3CCC(F)(F)CC3)n2)CCN1.
What is the InChIKey of (3S)-1-[5-(4,4-difluorocyclohexyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The InChIKey is GJNJAKIDOLWXAE-VIFPVBQESA-N. The full InChI is InChI=1S/C13H21F2N5/c1-9-8-20(7-6-16-9)12-17-11(18-19-12)10-2-4-13(14,15)5-3-10/h9-10,16H,2-8H2,1H3,(H,17,18,19)/t9-/m0/s1.
What are the key properties of (3S)-1-[5-(4,4-difluorocyclohexyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
(3S)-1-[5-(4,4-difluorocyclohexyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine has a molecular weight of 285.34 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-(4,4-difluorocyclohexyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine is sourced from PubChem (CID 102798122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).