1-[(1S)-1-(2-methoxyphenyl)ethyl]-4-[3-(1,2,4-triazol-1-yl)propyl]piperazine

C18H27N5O — CID 95339822

IUPAC1-[(1S)-1-(2-methoxyphenyl)ethyl]-4-[3-(1,2,4-triazol-1-yl)propyl]piperazine
SMILESCOc1ccccc1[C@H](C)N1CCN(CCCn2cncn2)CC1
InChIInChI=1S/C18H27N5O/c1-16(17-6-3-4-7-18(17)24-2)22-12-10-21(11-13-22)8-5-9-23-15-19-14-20-23/h3-4,6-7,14-16H,5,8-13H2,1-2H3/t16-/m0/s1
InChIKeySLWXGGQSIUWWIQ-INIZCTEOSA-N
MW329.45 g/mol
LogP2.06
Rot. Bonds7

About 1-[(1S)-1-(2-methoxyphenyl)ethyl]-4-[3-(1,2,4-triazol-1-yl)propyl]piperazine

1-[(1S)-1-(2-methoxyphenyl)ethyl]-4-[3-(1,2,4-triazol-1-yl)propyl]piperazine (PubChem CID 95339822) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is 1-[(1S)-1-(2-methoxyphenyl)ethyl]-4-[3-(1,2,4-triazol-1-yl)propyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(2-methoxyphenyl)ethyl]-4-[3-(1,2,4-triazol-1-yl)propyl]piperazine
PubChem CID95339822
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name1-[(1S)-1-(2-methoxyphenyl)ethyl]-4-[3-(1,2,4-triazol-1-yl)propyl]piperazine
SMILESCOc1ccccc1[C@H](C)N1CCN(CCCn2cncn2)CC1
InChIInChI=1S/C18H27N5O/c1-16(17-6-3-4-7-18(17)24-2)22-12-10-21(11-13-22)8-5-9-23-15-19-14-20-23/h3-4,6-7,14-16H,5,8-13H2,1-2H3/t16-/m0/s1
InChIKeySLWXGGQSIUWWIQ-INIZCTEOSA-N
XLogP2.06
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-methoxybutyl)-4-[(1R)-1-(2-methoxyphenyl)ethyl]piperazine
CID 97214554
(2S)-1-ethoxy-3-[4-[(1R)-1-(2-methoxyphenyl)ethyl]piperazin-1-yl]propan-2-ol
CID 97213571
1-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea
CID 94057799
4-(2-methoxyphenyl)-1-(3-pyrazol-1-ylpropyl)piperidine
CID 91834526
1-[4-(2-methoxyphenyl)phenyl]-N-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine
CID 167952662
dimethoxy-phenyl-[3-(1,2,4-triazol-1-yl)propyl]silane
CID 59630466
(2S)-N-[(2-methoxyphenyl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
CID 129369537
(2R)-N-[(1R)-1-(5-chloro-2-methoxyphenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
CID 97230936
(2S)-N-[(1R)-1-(5-chloro-2-methoxyphenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
CID 97230935
1-(2-chloroethyl)-4-[1-(2,4-dimethoxyphenyl)ethyl]piperazine
CID 4741631
2-[3-(1,2,4-triazol-1-yl)propoxy]benzoic acid
CID 55180313
1-[1-(2-methoxyphenyl)ethyl]-1,4-diazepane
CID 3722689

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-methoxyphenyl)ethyl]-4-[3-(1,2,4-triazol-1-yl)propyl]piperazine?
The IUPAC name of 1-[(1S)-1-(2-methoxyphenyl)ethyl]-4-[3-(1,2,4-triazol-1-yl)propyl]piperazine (CID 95339822) is 1-[(1S)-1-(2-methoxyphenyl)ethyl]-4-[3-(1,2,4-triazol-1-yl)propyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(2-methoxyphenyl)ethyl]-4-[3-(1,2,4-triazol-1-yl)propyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(2-methoxyphenyl)ethyl]-4-[3-(1,2,4-triazol-1-yl)propyl]piperazine is COc1ccccc1[C@H](C)N1CCN(CCCn2cncn2)CC1.
What is the InChIKey of 1-[(1S)-1-(2-methoxyphenyl)ethyl]-4-[3-(1,2,4-triazol-1-yl)propyl]piperazine?
The InChIKey is SLWXGGQSIUWWIQ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H27N5O/c1-16(17-6-3-4-7-18(17)24-2)22-12-10-21(11-13-22)8-5-9-23-15-19-14-20-23/h3-4,6-7,14-16H,5,8-13H2,1-2H3/t16-/m0/s1.
What are the key properties of 1-[(1S)-1-(2-methoxyphenyl)ethyl]-4-[3-(1,2,4-triazol-1-yl)propyl]piperazine?
1-[(1S)-1-(2-methoxyphenyl)ethyl]-4-[3-(1,2,4-triazol-1-yl)propyl]piperazine has a molecular weight of 329.45 g/mol, XLogP of 2.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2-methoxyphenyl)ethyl]-4-[3-(1,2,4-triazol-1-yl)propyl]piperazine is sourced from PubChem (CID 95339822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).