1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]piperazine

C19H35N5O — CID 95602053

IUPAC1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]piperazine
SMILESCCc1nnc(CN2CCN(CCO[C@@H]3CCCC[C@H]3C)CC2)n1C
InChIInChI=1S/C19H35N5O/c1-4-18-20-21-19(22(18)3)15-24-11-9-23(10-12-24)13-14-25-17-8-6-5-7-16(17)2/h16-17H,4-15H2,1-3H3/t16-,17-/m1/s1
InChIKeyTTXRGVTWTUSAMI-IAGOWNOFSA-N
MW349.52 g/mol
LogP2.09
Rot. Bonds7

About 1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]piperazine

1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]piperazine (PubChem CID 95602053) has the molecular formula C19H35N5O and a molecular weight of 349.52 g/mol. Its IUPAC name is 1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]piperazine.

Molecular Properties

Compound Name1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]piperazine
PubChem CID95602053
Molecular FormulaC19H35N5O
Molecular Weight349.52 g/mol
Exact Mass349.28
IUPAC Name1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]piperazine
SMILESCCc1nnc(CN2CCN(CCO[C@@H]3CCCC[C@H]3C)CC2)n1C
InChIInChI=1S/C19H35N5O/c1-4-18-20-21-19(22(18)3)15-24-11-9-23(10-12-24)13-14-25-17-8-6-5-7-16(17)2/h16-17H,4-15H2,1-3H3/t16-,17-/m1/s1
InChIKeyTTXRGVTWTUSAMI-IAGOWNOFSA-N
XLogP2.09
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]piperazine?
The IUPAC name of 1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]piperazine (CID 95602053) is 1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]piperazine.
What is the SMILES notation for 1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]piperazine?
The canonical SMILES for 1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]piperazine is CCc1nnc(CN2CCN(CCO[C@@H]3CCCC[C@H]3C)CC2)n1C.
What is the InChIKey of 1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]piperazine?
The InChIKey is TTXRGVTWTUSAMI-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H35N5O/c1-4-18-20-21-19(22(18)3)15-24-11-9-23(10-12-24)13-14-25-17-8-6-5-7-16(17)2/h16-17H,4-15H2,1-3H3/t16-,17-/m1/s1.
What are the key properties of 1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]piperazine?
1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]piperazine has a molecular weight of 349.52 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]piperazine is sourced from PubChem (CID 95602053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).