1-(1-methylpyrazol-4-yl)-3-(oxolan-3-yl)-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazole

C18H21N5OS — CID 138378434

IUPAC1-(1-methylpyrazol-4-yl)-3-(oxolan-3-yl)-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazole
SMILESCn1cc(-n2nc(C3CCOC3)nc2-c2scc3c2CCCC3)cn1
InChIInChI=1S/C18H21N5OS/c1-22-9-14(8-19-22)23-18(20-17(21-23)12-6-7-24-10-12)16-15-5-3-2-4-13(15)11-25-16/h8-9,11-12H,2-7,10H2,1H3
InChIKeyBWXONRKUVXTDAV-UHFFFAOYSA-N
MW355.47 g/mol
LogP3.11
Rot. Bonds3

About 1-(1-methylpyrazol-4-yl)-3-(oxolan-3-yl)-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazole

1-(1-methylpyrazol-4-yl)-3-(oxolan-3-yl)-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazole (PubChem CID 138378434) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is 1-(1-methylpyrazol-4-yl)-3-(oxolan-3-yl)-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(1-methylpyrazol-4-yl)-3-(oxolan-3-yl)-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazole
PubChem CID138378434
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC Name1-(1-methylpyrazol-4-yl)-3-(oxolan-3-yl)-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazole
SMILESCn1cc(-n2nc(C3CCOC3)nc2-c2scc3c2CCCC3)cn1
InChIInChI=1S/C18H21N5OS/c1-22-9-14(8-19-22)23-18(20-17(21-23)12-6-7-24-10-12)16-15-5-3-2-4-13(15)11-25-16/h8-9,11-12H,2-7,10H2,1H3
InChIKeyBWXONRKUVXTDAV-UHFFFAOYSA-N
XLogP3.11
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrazol-4-yl)-3-(oxolan-3-yl)-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazole?
The IUPAC name of 1-(1-methylpyrazol-4-yl)-3-(oxolan-3-yl)-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazole (CID 138378434) is 1-(1-methylpyrazol-4-yl)-3-(oxolan-3-yl)-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazole.
What is the SMILES notation for 1-(1-methylpyrazol-4-yl)-3-(oxolan-3-yl)-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazole?
The canonical SMILES for 1-(1-methylpyrazol-4-yl)-3-(oxolan-3-yl)-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazole is Cn1cc(-n2nc(C3CCOC3)nc2-c2scc3c2CCCC3)cn1.
What is the InChIKey of 1-(1-methylpyrazol-4-yl)-3-(oxolan-3-yl)-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazole?
The InChIKey is BWXONRKUVXTDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS/c1-22-9-14(8-19-22)23-18(20-17(21-23)12-6-7-24-10-12)16-15-5-3-2-4-13(15)11-25-16/h8-9,11-12H,2-7,10H2,1H3.
What are the key properties of 1-(1-methylpyrazol-4-yl)-3-(oxolan-3-yl)-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazole?
1-(1-methylpyrazol-4-yl)-3-(oxolan-3-yl)-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazole has a molecular weight of 355.47 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrazol-4-yl)-3-(oxolan-3-yl)-5-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-1,2,4-triazole is sourced from PubChem (CID 138378434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).