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

C14H18ClN5 — CID 102797858

IUPAC(3S)-1-[5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
SMILESC[C@H]1CN(c2n[nH]c(Cc3ccccc3Cl)n2)CCN1
InChIInChI=1S/C14H18ClN5/c1-10-9-20(7-6-16-10)14-17-13(18-19-14)8-11-4-2-3-5-12(11)15/h2-5,10,16H,6-9H2,1H3,(H,17,18,19)/t10-/m0/s1
InChIKeyPOFIVKHGBSXIOT-JTQLQIEISA-N
MW291.79 g/mol
LogP1.85
Rot. Bonds3

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

(3S)-1-[5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine (PubChem CID 102797858) has the molecular formula C14H18ClN5 and a molecular weight of 291.79 g/mol. Its IUPAC name is (3S)-1-[5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine.

Molecular Properties

Compound Name(3S)-1-[5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
PubChem CID102797858
Molecular FormulaC14H18ClN5
Molecular Weight291.79 g/mol
Exact Mass291.13
IUPAC Name(3S)-1-[5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
SMILESC[C@H]1CN(c2n[nH]c(Cc3ccccc3Cl)n2)CCN1
InChIInChI=1S/C14H18ClN5/c1-10-9-20(7-6-16-10)14-17-13(18-19-14)8-11-4-2-3-5-12(11)15/h2-5,10,16H,6-9H2,1H3,(H,17,18,19)/t10-/m0/s1
InChIKeyPOFIVKHGBSXIOT-JTQLQIEISA-N
XLogP1.85
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.79
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798395
1-[5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine
CID 102800246
1-[5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidin-4-amine
CID 102793818
(3R)-3-methyl-1-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102797603
3-methyl-1-[5-(pyridin-3-ylmethyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102798267
1-[5-(2,6-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798501
(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
(3R)-3-methyl-1-[5-(2-pyridin-2-ylethyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102797580
3,5-dimethyl-1-[5-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]piperazine
CID 102797419
(3S)-1-[5-(2,3-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797945
1-[5-(3,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798340

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The IUPAC name of (3S)-1-[5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine (CID 102797858) is (3S)-1-[5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine.
What is the SMILES notation for (3S)-1-[5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The canonical SMILES for (3S)-1-[5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine is C[C@H]1CN(c2n[nH]c(Cc3ccccc3Cl)n2)CCN1.
What is the InChIKey of (3S)-1-[5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The InChIKey is POFIVKHGBSXIOT-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18ClN5/c1-10-9-20(7-6-16-10)14-17-13(18-19-14)8-11-4-2-3-5-12(11)15/h2-5,10,16H,6-9H2,1H3,(H,17,18,19)/t10-/m0/s1.
What are the key properties of (3S)-1-[5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
(3S)-1-[5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine has a molecular weight of 291.79 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methylpiperazine is sourced from PubChem (CID 102797858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).