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

C13H15Cl2N5 — CID 102798340

IUPAC1-[5-(3,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
SMILESCC1CN(c2n[nH]c(-c3ccc(Cl)c(Cl)c3)n2)CCN1
InChIInChI=1S/C13H15Cl2N5/c1-8-7-20(5-4-16-8)13-17-12(18-19-13)9-2-3-10(14)11(15)6-9/h2-3,6,8,16H,4-5,7H2,1H3,(H,17,18,19)
InChIKeyJAIRTNUIRYIYOF-UHFFFAOYSA-N
MW312.20 g/mol
LogP2.58
Rot. Bonds2

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

1-[5-(3,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine (PubChem CID 102798340) has the molecular formula C13H15Cl2N5 and a molecular weight of 312.20 g/mol. Its IUPAC name is 1-[5-(3,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine.

Molecular Properties

Compound Name1-[5-(3,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
PubChem CID102798340
Molecular FormulaC13H15Cl2N5
Molecular Weight312.20 g/mol
Exact Mass311.07
IUPAC Name1-[5-(3,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
SMILESCC1CN(c2n[nH]c(-c3ccc(Cl)c(Cl)c3)n2)CCN1
InChIInChI=1S/C13H15Cl2N5/c1-8-7-20(5-4-16-8)13-17-12(18-19-13)9-2-3-10(14)11(15)6-9/h2-3,6,8,16H,4-5,7H2,1H3,(H,17,18,19)
InChIKeyJAIRTNUIRYIYOF-UHFFFAOYSA-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

1-[5-(3,4-dimethylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798298
1-[5-(2,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798290
(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
4-chloro-3-[3-[(3S)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]phenol
CID 106500957
1-[5-(2,6-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798501
(3R)-1-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797761
1-[5-(3-chloro-4-methylphenyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine
CID 102797405
3-methyl-1-[5-(6-methyl-3-pyridinyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102798380
3-[3-[(3R)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]benzonitrile
CID 102797737
(3S)-3-methyl-1-[5-(3,4,5-trifluorophenyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102798133

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The IUPAC name of 1-[5-(3,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine (CID 102798340) is 1-[5-(3,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine.
What is the SMILES notation for 1-[5-(3,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The canonical SMILES for 1-[5-(3,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine is CC1CN(c2n[nH]c(-c3ccc(Cl)c(Cl)c3)n2)CCN1.
What is the InChIKey of 1-[5-(3,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The InChIKey is JAIRTNUIRYIYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N5/c1-8-7-20(5-4-16-8)13-17-12(18-19-13)9-2-3-10(14)11(15)6-9/h2-3,6,8,16H,4-5,7H2,1H3,(H,17,18,19).
What are the key properties of 1-[5-(3,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
1-[5-(3,4-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 1-[5-(3,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine is sourced from PubChem (CID 102798340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).