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

C11H17N7 — CID 102798174

IUPAC(3S)-3-methyl-1-[5-(1-methylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]piperazine
SMILESC[C@H]1CN(c2n[nH]c(-c3cnn(C)c3)n2)CCN1
InChIInChI=1S/C11H17N7/c1-8-6-18(4-3-12-8)11-14-10(15-16-11)9-5-13-17(2)7-9/h5,7-8,12H,3-4,6H2,1-2H3,(H,14,15,16)/t8-/m0/s1
InChIKeyOEZQDJWTLHSECY-QMMMGPOBSA-N
MW247.31 g/mol
LogP0.00
Rot. Bonds2

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

(3S)-3-methyl-1-[5-(1-methylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]piperazine (PubChem CID 102798174) has the molecular formula C11H17N7 and a molecular weight of 247.31 g/mol. Its IUPAC name is (3S)-3-methyl-1-[5-(1-methylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]piperazine.

Molecular Properties

Compound Name(3S)-3-methyl-1-[5-(1-methylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]piperazine
PubChem CID102798174
Molecular FormulaC11H17N7
Molecular Weight247.31 g/mol
Exact Mass247.15
IUPAC Name(3S)-3-methyl-1-[5-(1-methylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]piperazine
SMILESC[C@H]1CN(c2n[nH]c(-c3cnn(C)c3)n2)CCN1
InChIInChI=1S/C11H17N7/c1-8-6-18(4-3-12-8)11-14-10(15-16-11)9-5-13-17(2)7-9/h5,7-8,12H,3-4,6H2,1-2H3,(H,14,15,16)/t8-/m0/s1
InChIKeyOEZQDJWTLHSECY-QMMMGPOBSA-N
XLogP0.00
TPSA74.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.31
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-1-[5-(1-methylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]piperazine?
The IUPAC name of (3S)-3-methyl-1-[5-(1-methylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]piperazine (CID 102798174) is (3S)-3-methyl-1-[5-(1-methylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]piperazine.
What is the SMILES notation for (3S)-3-methyl-1-[5-(1-methylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]piperazine?
The canonical SMILES for (3S)-3-methyl-1-[5-(1-methylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]piperazine is C[C@H]1CN(c2n[nH]c(-c3cnn(C)c3)n2)CCN1.
What is the InChIKey of (3S)-3-methyl-1-[5-(1-methylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]piperazine?
The InChIKey is OEZQDJWTLHSECY-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H17N7/c1-8-6-18(4-3-12-8)11-14-10(15-16-11)9-5-13-17(2)7-9/h5,7-8,12H,3-4,6H2,1-2H3,(H,14,15,16)/t8-/m0/s1.
What are the key properties of (3S)-3-methyl-1-[5-(1-methylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]piperazine?
(3S)-3-methyl-1-[5-(1-methylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]piperazine has a molecular weight of 247.31 g/mol, XLogP of 0.00, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-1-[5-(1-methylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]piperazine is sourced from PubChem (CID 102798174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).