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

C14H18N8S — CID 72907142

IUPAC2-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-1,3-thiazole
SMILESCn1c(Cn2cncn2)nnc1C1CCN(c2nccs2)CC1
InChIInChI=1S/C14H18N8S/c1-20-12(8-22-10-15-9-17-22)18-19-13(20)11-2-5-21(6-3-11)14-16-4-7-23-14/h4,7,9-11H,2-3,5-6,8H2,1H3
InChIKeyUPNGCCHDABLPJS-UHFFFAOYSA-N
MW330.42 g/mol
LogP1.30
Rot. Bonds4

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

2-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-1,3-thiazole (PubChem CID 72907142) has the molecular formula C14H18N8S and a molecular weight of 330.42 g/mol. Its IUPAC name is 2-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-1,3-thiazole
PubChem CID72907142
Molecular FormulaC14H18N8S
Molecular Weight330.42 g/mol
Exact Mass330.14
IUPAC Name2-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-1,3-thiazole
SMILESCn1c(Cn2cncn2)nnc1C1CCN(c2nccs2)CC1
InChIInChI=1S/C14H18N8S/c1-20-12(8-22-10-15-9-17-22)18-19-13(20)11-2-5-21(6-3-11)14-16-4-7-23-14/h4,7,9-11H,2-3,5-6,8H2,1H3
InChIKeyUPNGCCHDABLPJS-UHFFFAOYSA-N
XLogP1.30
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-1,3-thiazole?
The IUPAC name of 2-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-1,3-thiazole (CID 72907142) is 2-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-1,3-thiazole.
What is the SMILES notation for 2-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-1,3-thiazole?
The canonical SMILES for 2-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-1,3-thiazole is Cn1c(Cn2cncn2)nnc1C1CCN(c2nccs2)CC1.
What is the InChIKey of 2-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-1,3-thiazole?
The InChIKey is UPNGCCHDABLPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N8S/c1-20-12(8-22-10-15-9-17-22)18-19-13(20)11-2-5-21(6-3-11)14-16-4-7-23-14/h4,7,9-11H,2-3,5-6,8H2,1H3.
What are the key properties of 2-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-1,3-thiazole?
2-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-1,3-thiazole has a molecular weight of 330.42 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-1,3-thiazole is sourced from PubChem (CID 72907142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).