2-[(3S)-4-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-methylpiperazin-1-yl]ethanol

C16H22ClN5O — CID 164636135

IUPAC2-[(3S)-4-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-methylpiperazin-1-yl]ethanol
SMILESC[C@H]1CN(CCO)CCN1Cc1ccc(Cl)cc1-n1cncn1
InChIInChI=1S/C16H22ClN5O/c1-13-9-20(6-7-23)4-5-21(13)10-14-2-3-15(17)8-16(14)22-12-18-11-19-22/h2-3,8,11-13,23H,4-7,9-10H2,1H3/t13-/m0/s1
InChIKeyYKTLXAQASPUKLJ-ZDUSSCGKSA-N
MW335.84 g/mol
LogP1.42
Rot. Bonds5

About 2-[(3S)-4-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-methylpiperazin-1-yl]ethanol

2-[(3S)-4-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-methylpiperazin-1-yl]ethanol (PubChem CID 164636135) has the molecular formula C16H22ClN5O and a molecular weight of 335.84 g/mol. Its IUPAC name is 2-[(3S)-4-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-methylpiperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[(3S)-4-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-methylpiperazin-1-yl]ethanol
PubChem CID164636135
Molecular FormulaC16H22ClN5O
Molecular Weight335.84 g/mol
Exact Mass335.15
IUPAC Name2-[(3S)-4-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-methylpiperazin-1-yl]ethanol
SMILESC[C@H]1CN(CCO)CCN1Cc1ccc(Cl)cc1-n1cncn1
InChIInChI=1S/C16H22ClN5O/c1-13-9-20(6-7-23)4-5-21(13)10-14-2-3-15(17)8-16(14)22-12-18-11-19-22/h2-3,8,11-13,23H,4-7,9-10H2,1H3/t13-/m0/s1
InChIKeyYKTLXAQASPUKLJ-ZDUSSCGKSA-N
XLogP1.42
TPSA57.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-methylpiperazin-1-yl]ethanol?
The IUPAC name of 2-[(3S)-4-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-methylpiperazin-1-yl]ethanol (CID 164636135) is 2-[(3S)-4-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-methylpiperazin-1-yl]ethanol.
What is the SMILES notation for 2-[(3S)-4-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-methylpiperazin-1-yl]ethanol?
The canonical SMILES for 2-[(3S)-4-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-methylpiperazin-1-yl]ethanol is C[C@H]1CN(CCO)CCN1Cc1ccc(Cl)cc1-n1cncn1.
What is the InChIKey of 2-[(3S)-4-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-methylpiperazin-1-yl]ethanol?
The InChIKey is YKTLXAQASPUKLJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22ClN5O/c1-13-9-20(6-7-23)4-5-21(13)10-14-2-3-15(17)8-16(14)22-12-18-11-19-22/h2-3,8,11-13,23H,4-7,9-10H2,1H3/t13-/m0/s1.
What are the key properties of 2-[(3S)-4-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-methylpiperazin-1-yl]ethanol?
2-[(3S)-4-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-methylpiperazin-1-yl]ethanol has a molecular weight of 335.84 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-methylpiperazin-1-yl]ethanol is sourced from PubChem (CID 164636135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).