1-phenyl-2-[5-pyridin-2-yl-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]ethanol

C20H18N4OS — CID 176556162

IUPAC1-phenyl-2-[5-pyridin-2-yl-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]ethanol
SMILESOC(Cc1nnc(-c2ccccn2)n1Cc1cccs1)c1ccccc1
InChIInChI=1S/C20H18N4OS/c25-18(15-7-2-1-3-8-15)13-19-22-23-20(17-10-4-5-11-21-17)24(19)14-16-9-6-12-26-16/h1-12,18,25H,13-14H2
InChIKeyZRVVFQMWINRDDI-UHFFFAOYSA-N
MW362.46 g/mol
LogP3.73
Rot. Bonds6

About 1-phenyl-2-[5-pyridin-2-yl-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]ethanol

1-phenyl-2-[5-pyridin-2-yl-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]ethanol (PubChem CID 176556162) has the molecular formula C20H18N4OS and a molecular weight of 362.46 g/mol. Its IUPAC name is 1-phenyl-2-[5-pyridin-2-yl-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]ethanol.

Molecular Properties

Compound Name1-phenyl-2-[5-pyridin-2-yl-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]ethanol
PubChem CID176556162
Molecular FormulaC20H18N4OS
Molecular Weight362.46 g/mol
Exact Mass362.12
IUPAC Name1-phenyl-2-[5-pyridin-2-yl-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]ethanol
SMILESOC(Cc1nnc(-c2ccccn2)n1Cc1cccs1)c1ccccc1
InChIInChI=1S/C20H18N4OS/c25-18(15-7-2-1-3-8-15)13-19-22-23-20(17-10-4-5-11-21-17)24(19)14-16-9-6-12-26-16/h1-12,18,25H,13-14H2
InChIKeyZRVVFQMWINRDDI-UHFFFAOYSA-N
XLogP3.73
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[5-pyridin-2-yl-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]ethanol?
The IUPAC name of 1-phenyl-2-[5-pyridin-2-yl-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]ethanol (CID 176556162) is 1-phenyl-2-[5-pyridin-2-yl-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]ethanol.
What is the SMILES notation for 1-phenyl-2-[5-pyridin-2-yl-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]ethanol?
The canonical SMILES for 1-phenyl-2-[5-pyridin-2-yl-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]ethanol is OC(Cc1nnc(-c2ccccn2)n1Cc1cccs1)c1ccccc1.
What is the InChIKey of 1-phenyl-2-[5-pyridin-2-yl-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]ethanol?
The InChIKey is ZRVVFQMWINRDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4OS/c25-18(15-7-2-1-3-8-15)13-19-22-23-20(17-10-4-5-11-21-17)24(19)14-16-9-6-12-26-16/h1-12,18,25H,13-14H2.
What are the key properties of 1-phenyl-2-[5-pyridin-2-yl-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]ethanol?
1-phenyl-2-[5-pyridin-2-yl-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]ethanol has a molecular weight of 362.46 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[5-pyridin-2-yl-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]ethanol is sourced from PubChem (CID 176556162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).