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

C15H21N5O — CID 102797847

IUPAC(3S)-1-[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
SMILESCCOc1ccc(-c2nc(N3CCN[C@@H](C)C3)n[nH]2)cc1
InChIInChI=1S/C15H21N5O/c1-3-21-13-6-4-12(5-7-13)14-17-15(19-18-14)20-9-8-16-11(2)10-20/h4-7,11,16H,3,8-10H2,1-2H3,(H,17,18,19)/t11-/m0/s1
InChIKeyZNSKADDUCYMTAA-NSHDSACASA-N
MW287.37 g/mol
LogP1.67
Rot. Bonds4

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

(3S)-1-[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine (PubChem CID 102797847) has the molecular formula C15H21N5O and a molecular weight of 287.37 g/mol. Its IUPAC name is (3S)-1-[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine.

Molecular Properties

Compound Name(3S)-1-[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
PubChem CID102797847
Molecular FormulaC15H21N5O
Molecular Weight287.37 g/mol
Exact Mass287.17
IUPAC Name(3S)-1-[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
SMILESCCOc1ccc(-c2nc(N3CCN[C@@H](C)C3)n[nH]2)cc1
InChIInChI=1S/C15H21N5O/c1-3-21-13-6-4-12(5-7-13)14-17-15(19-18-14)20-9-8-16-11(2)10-20/h4-7,11,16H,3,8-10H2,1-2H3,(H,17,18,19)/t11-/m0/s1
InChIKeyZNSKADDUCYMTAA-NSHDSACASA-N
XLogP1.67
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-1-[5-(6-methyl-3-pyridinyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102798380
1-[5-(3,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798340
1-[5-(3,4-dimethylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798298
3-[3-[(3R)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]benzonitrile
CID 102797737
(3R)-1-[5-(4-bromo-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797838
(3S)-1-[5-(3-bromo-4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 107950171
(3S)-1-[5-(4-bromo-3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798088
(3S)-3-methyl-1-[5-(3,4,5-trifluorophenyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102798133
(3S)-3-methyl-1-[5-(1-methylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102798174
(3R)-1-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797761
(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

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The IUPAC name of (3S)-1-[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine (CID 102797847) is (3S)-1-[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine.
What is the SMILES notation for (3S)-1-[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The canonical SMILES for (3S)-1-[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine is CCOc1ccc(-c2nc(N3CCN[C@@H](C)C3)n[nH]2)cc1.
What is the InChIKey of (3S)-1-[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The InChIKey is ZNSKADDUCYMTAA-NSHDSACASA-N. The full InChI is InChI=1S/C15H21N5O/c1-3-21-13-6-4-12(5-7-13)14-17-15(19-18-14)20-9-8-16-11(2)10-20/h4-7,11,16H,3,8-10H2,1-2H3,(H,17,18,19)/t11-/m0/s1.
What are the key properties of (3S)-1-[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
(3S)-1-[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine has a molecular weight of 287.37 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine is sourced from PubChem (CID 102797847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).