4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(3-methylthiophen-2-yl)methyl]piperidine

C18H24N6S — CID 72838425

IUPAC4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(3-methylthiophen-2-yl)methyl]piperidine
SMILESCc1ccsc1CN1CCC(c2nnc(Cn3cccn3)n2C)CC1
InChIInChI=1S/C18H24N6S/c1-14-6-11-25-16(14)12-23-9-4-15(5-10-23)18-21-20-17(22(18)2)13-24-8-3-7-19-24/h3,6-8,11,15H,4-5,9-10,12-13H2,1-2H3
InChIKeySKPXHNKXKSOFQG-UHFFFAOYSA-N
MW356.50 g/mol
LogP2.81
Rot. Bonds5

About 4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(3-methylthiophen-2-yl)methyl]piperidine

4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(3-methylthiophen-2-yl)methyl]piperidine (PubChem CID 72838425) has the molecular formula C18H24N6S and a molecular weight of 356.50 g/mol. Its IUPAC name is 4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(3-methylthiophen-2-yl)methyl]piperidine.

Molecular Properties

Compound Name4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(3-methylthiophen-2-yl)methyl]piperidine
PubChem CID72838425
Molecular FormulaC18H24N6S
Molecular Weight356.50 g/mol
Exact Mass356.18
IUPAC Name4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(3-methylthiophen-2-yl)methyl]piperidine
SMILESCc1ccsc1CN1CCC(c2nnc(Cn3cccn3)n2C)CC1
InChIInChI=1S/C18H24N6S/c1-14-6-11-25-16(14)12-23-9-4-15(5-10-23)18-21-20-17(22(18)2)13-24-8-3-7-19-24/h3,6-8,11,15H,4-5,9-10,12-13H2,1-2H3
InChIKeySKPXHNKXKSOFQG-UHFFFAOYSA-N
XLogP2.81
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(3-methylthiophen-2-yl)methyl]piperidine?
The IUPAC name of 4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(3-methylthiophen-2-yl)methyl]piperidine (CID 72838425) is 4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(3-methylthiophen-2-yl)methyl]piperidine.
What is the SMILES notation for 4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(3-methylthiophen-2-yl)methyl]piperidine?
The canonical SMILES for 4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(3-methylthiophen-2-yl)methyl]piperidine is Cc1ccsc1CN1CCC(c2nnc(Cn3cccn3)n2C)CC1.
What is the InChIKey of 4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(3-methylthiophen-2-yl)methyl]piperidine?
The InChIKey is SKPXHNKXKSOFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6S/c1-14-6-11-25-16(14)12-23-9-4-15(5-10-23)18-21-20-17(22(18)2)13-24-8-3-7-19-24/h3,6-8,11,15H,4-5,9-10,12-13H2,1-2H3.
What are the key properties of 4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(3-methylthiophen-2-yl)methyl]piperidine?
4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(3-methylthiophen-2-yl)methyl]piperidine has a molecular weight of 356.50 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(3-methylthiophen-2-yl)methyl]piperidine is sourced from PubChem (CID 72838425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).