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

C12H19N7 — CID 102797953

IUPAC(3S)-1-[5-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
SMILESCc1cc(-c2nc(N3CCN[C@@H](C)C3)n[nH]2)n(C)n1
InChIInChI=1S/C12H19N7/c1-8-6-10(18(3)17-8)11-14-12(16-15-11)19-5-4-13-9(2)7-19/h6,9,13H,4-5,7H2,1-3H3,(H,14,15,16)/t9-/m0/s1
InChIKeyXJQAQZSAGFQDIH-VIFPVBQESA-N
MW261.33 g/mol
LogP0.31
Rot. Bonds2

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

(3S)-1-[5-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine (PubChem CID 102797953) has the molecular formula C12H19N7 and a molecular weight of 261.33 g/mol. Its IUPAC name is (3S)-1-[5-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine.

Molecular Properties

Compound Name(3S)-1-[5-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
PubChem CID102797953
Molecular FormulaC12H19N7
Molecular Weight261.33 g/mol
Exact Mass261.17
IUPAC Name(3S)-1-[5-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
SMILESCc1cc(-c2nc(N3CCN[C@@H](C)C3)n[nH]2)n(C)n1
InChIInChI=1S/C12H19N7/c1-8-6-10(18(3)17-8)11-14-12(16-15-11)19-5-4-13-9(2)7-19/h6,9,13H,4-5,7H2,1-3H3,(H,14,15,16)/t9-/m0/s1
InChIKeyXJQAQZSAGFQDIH-VIFPVBQESA-N
XLogP0.31
TPSA74.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-1-[5-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine with MolForge

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Related Compounds

1-[5-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane
CID 102796987
1-[5-(3,4-dimethylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798298
3-methyl-1-[5-(6-methyl-3-pyridinyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102798380
(3S)-3-methyl-1-[5-(1-methylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102798174
(3S)-3-methyl-1-[5-(3,4,5-trifluorophenyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102798133
(3R)-1-[5-(2,4-difluoro-5-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797547
3-ethyl-6-methyl-4-[3-[(3S)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]pyridazine
CID 102798101
1-[5-(3,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102798340
(3R)-1-[5-(4-bromo-3-methylphenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797838
4-[3-(3-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]thiadiazole
CID 102798259
2-methyl-5-[3-(3-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazole
CID 114031043
4-methyl-5-[3-[(3S)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]-1,3-oxazole
CID 102797978

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The IUPAC name of (3S)-1-[5-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine (CID 102797953) is (3S)-1-[5-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine.
What is the SMILES notation for (3S)-1-[5-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The canonical SMILES for (3S)-1-[5-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine is Cc1cc(-c2nc(N3CCN[C@@H](C)C3)n[nH]2)n(C)n1.
What is the InChIKey of (3S)-1-[5-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
The InChIKey is XJQAQZSAGFQDIH-VIFPVBQESA-N. The full InChI is InChI=1S/C12H19N7/c1-8-6-10(18(3)17-8)11-14-12(16-15-11)19-5-4-13-9(2)7-19/h6,9,13H,4-5,7H2,1-3H3,(H,14,15,16)/t9-/m0/s1.
What are the key properties of (3S)-1-[5-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine?
(3S)-1-[5-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine has a molecular weight of 261.33 g/mol, XLogP of 0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine is sourced from PubChem (CID 102797953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).