[1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]-thiophen-2-ylmethanol

C17H20N6OS — CID 45229266

IUPAC[1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]-thiophen-2-ylmethanol
SMILESCn1ncnc1-c1ccnc(N2CCC(C(O)c3cccs3)CC2)n1
InChIInChI=1S/C17H20N6OS/c1-22-16(19-11-20-22)13-4-7-18-17(21-13)23-8-5-12(6-9-23)15(24)14-3-2-10-25-14/h2-4,7,10-12,15,24H,5-6,8-9H2,1H3
InChIKeyQXZKNRUKDFDFJX-UHFFFAOYSA-N
MW356.46 g/mol
LogP2.28
Rot. Bonds4

About [1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]-thiophen-2-ylmethanol

[1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]-thiophen-2-ylmethanol (PubChem CID 45229266) has the molecular formula C17H20N6OS and a molecular weight of 356.46 g/mol. Its IUPAC name is [1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]-thiophen-2-ylmethanol.

Molecular Properties

Compound Name[1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]-thiophen-2-ylmethanol
PubChem CID45229266
Molecular FormulaC17H20N6OS
Molecular Weight356.46 g/mol
Exact Mass356.14
IUPAC Name[1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]-thiophen-2-ylmethanol
SMILESCn1ncnc1-c1ccnc(N2CCC(C(O)c3cccs3)CC2)n1
InChIInChI=1S/C17H20N6OS/c1-22-16(19-11-20-22)13-4-7-18-17(21-13)23-8-5-12(6-9-23)15(24)14-3-2-10-25-14/h2-4,7,10-12,15,24H,5-6,8-9H2,1H3
InChIKeyQXZKNRUKDFDFJX-UHFFFAOYSA-N
XLogP2.28
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]-thiophen-2-ylmethanol?
The IUPAC name of [1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]-thiophen-2-ylmethanol (CID 45229266) is [1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]-thiophen-2-ylmethanol.
What is the SMILES notation for [1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]-thiophen-2-ylmethanol?
The canonical SMILES for [1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]-thiophen-2-ylmethanol is Cn1ncnc1-c1ccnc(N2CCC(C(O)c3cccs3)CC2)n1.
What is the InChIKey of [1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]-thiophen-2-ylmethanol?
The InChIKey is QXZKNRUKDFDFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6OS/c1-22-16(19-11-20-22)13-4-7-18-17(21-13)23-8-5-12(6-9-23)15(24)14-3-2-10-25-14/h2-4,7,10-12,15,24H,5-6,8-9H2,1H3.
What are the key properties of [1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]-thiophen-2-ylmethanol?
[1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]-thiophen-2-ylmethanol has a molecular weight of 356.46 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]-thiophen-2-ylmethanol is sourced from PubChem (CID 45229266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).