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

C16H21N7S — CID 72841414

IUPAC2-[[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-1,3-thiazole
SMILESCn1c(Cn2cccn2)nnc1C1CCCN(Cc2nccs2)C1
InChIInChI=1S/C16H21N7S/c1-21-14(11-23-8-3-5-18-23)19-20-16(21)13-4-2-7-22(10-13)12-15-17-6-9-24-15/h3,5-6,8-9,13H,2,4,7,10-12H2,1H3
InChIKeyJOODYRARMRSCBU-UHFFFAOYSA-N
MW343.46 g/mol
LogP1.90
Rot. Bonds5

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

2-[[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-1,3-thiazole (PubChem CID 72841414) has the molecular formula C16H21N7S and a molecular weight of 343.46 g/mol. Its IUPAC name is 2-[[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-1,3-thiazole
PubChem CID72841414
Molecular FormulaC16H21N7S
Molecular Weight343.46 g/mol
Exact Mass343.16
IUPAC Name2-[[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-1,3-thiazole
SMILESCn1c(Cn2cccn2)nnc1C1CCCN(Cc2nccs2)C1
InChIInChI=1S/C16H21N7S/c1-21-14(11-23-8-3-5-18-23)19-20-16(21)13-4-2-7-22(10-13)12-15-17-6-9-24-15/h3,5-6,8-9,13H,2,4,7,10-12H2,1H3
InChIKeyJOODYRARMRSCBU-UHFFFAOYSA-N
XLogP1.90
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-[[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-1,3-thiazole (CID 72841414) is 2-[[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-[[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-1,3-thiazole is Cn1c(Cn2cccn2)nnc1C1CCCN(Cc2nccs2)C1.
What is the InChIKey of 2-[[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-1,3-thiazole?
The InChIKey is JOODYRARMRSCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7S/c1-21-14(11-23-8-3-5-18-23)19-20-16(21)13-4-2-7-22(10-13)12-15-17-6-9-24-15/h3,5-6,8-9,13H,2,4,7,10-12H2,1H3.
What are the key properties of 2-[[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-1,3-thiazole?
2-[[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-1,3-thiazole has a molecular weight of 343.46 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 72841414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).