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

C13H15Cl2N5 — CID 102797945

IUPAC(3S)-1-[5-(2,3-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
SMILESC[C@H]1CN(c2n[nH]c(-c3cccc(Cl)c3Cl)n2)CCN1
InChIInChI=1S/C13H15Cl2N5/c1-8-7-20(6-5-16-8)13-17-12(18-19-13)9-3-2-4-10(14)11(9)15/h2-4,8,16H,5-7H2,1H3,(H,17,18,19)/t8-/m0/s1
InChIKeyLRWMPYLVKIUTTQ-QMMMGPOBSA-N
MW312.20 g/mol
LogP2.58
Rot. Bonds2

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

(3S)-1-[5-(2,3-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine (PubChem CID 102797945) has the molecular formula C13H15Cl2N5 and a molecular weight of 312.20 g/mol. Its IUPAC name is (3S)-1-[5-(2,3-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine.

Molecular Properties

Compound Name(3S)-1-[5-(2,3-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
PubChem CID102797945
Molecular FormulaC13H15Cl2N5
Molecular Weight312.20 g/mol
Exact Mass311.07
IUPAC Name(3S)-1-[5-(2,3-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
SMILESC[C@H]1CN(c2n[nH]c(-c3cccc(Cl)c3Cl)n2)CCN1
InChIInChI=1S/C13H15Cl2N5/c1-8-7-20(6-5-16-8)13-17-12(18-19-13)9-3-2-4-10(14)11(9)15/h2-4,8,16H,5-7H2,1H3,(H,17,18,19)/t8-/m0/s1
InChIKeyLRWMPYLVKIUTTQ-QMMMGPOBSA-N
XLogP2.58
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.20
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[5-(2-chloro-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797983
1-[5-(2,6-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798501
(3S)-1-[5-(2,3-difluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797869
(3S)-1-[5-(2-fluoro-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798018
1-[5-(2,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798290
1-[5-(2-bromo-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 107981789
4-chloro-3-[3-[(3S)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]phenol
CID 106500957
3-methyl-1-[5-(2-methyl-3-pyridinyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102798204
1-[5-(3,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798340
(3S)-3-methyl-1-[5-(2-nitrophenyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102797942
1-[5-(2,5-dibromophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798280
(3R)-1-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797761

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-(2,3-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The IUPAC name of (3S)-1-[5-(2,3-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine (CID 102797945) is (3S)-1-[5-(2,3-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine.
What is the SMILES notation for (3S)-1-[5-(2,3-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The canonical SMILES for (3S)-1-[5-(2,3-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine is C[C@H]1CN(c2n[nH]c(-c3cccc(Cl)c3Cl)n2)CCN1.
What is the InChIKey of (3S)-1-[5-(2,3-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The InChIKey is LRWMPYLVKIUTTQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H15Cl2N5/c1-8-7-20(6-5-16-8)13-17-12(18-19-13)9-3-2-4-10(14)11(9)15/h2-4,8,16H,5-7H2,1H3,(H,17,18,19)/t8-/m0/s1.
What are the key properties of (3S)-1-[5-(2,3-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
(3S)-1-[5-(2,3-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine has a molecular weight of 312.20 g/mol, XLogP of 2.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-(2,3-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine is sourced from PubChem (CID 102797945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).