(2-methoxyphenyl)-[3-phenyl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone

C21H18N4O2S — CID 2973889

IUPAC(2-methoxyphenyl)-[3-phenyl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
SMILESCOc1ccccc1C(=O)n1nc(-c2ccccc2)nc1NCc1cccs1
InChIInChI=1S/C21H18N4O2S/c1-27-18-12-6-5-11-17(18)20(26)25-21(22-14-16-10-7-13-28-16)23-19(24-25)15-8-3-2-4-9-15/h2-13H,14H2,1H3,(H,22,23,24)
InChIKeyJPOQAZCPBZGOHE-UHFFFAOYSA-N
MW390.47 g/mol
LogP4.32
Rot. Bonds6

About (2-methoxyphenyl)-[3-phenyl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone

(2-methoxyphenyl)-[3-phenyl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone (PubChem CID 2973889) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is (2-methoxyphenyl)-[3-phenyl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone.

Molecular Properties

Compound Name(2-methoxyphenyl)-[3-phenyl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
PubChem CID2973889
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC Name(2-methoxyphenyl)-[3-phenyl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
SMILESCOc1ccccc1C(=O)n1nc(-c2ccccc2)nc1NCc1cccs1
InChIInChI=1S/C21H18N4O2S/c1-27-18-12-6-5-11-17(18)20(26)25-21(22-14-16-10-7-13-28-16)23-19(24-25)15-8-3-2-4-9-15/h2-13H,14H2,1H3,(H,22,23,24)
InChIKeyJPOQAZCPBZGOHE-UHFFFAOYSA-N
XLogP4.32
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl)-[3-phenyl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone?
The IUPAC name of (2-methoxyphenyl)-[3-phenyl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone (CID 2973889) is (2-methoxyphenyl)-[3-phenyl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone.
What is the SMILES notation for (2-methoxyphenyl)-[3-phenyl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone?
The canonical SMILES for (2-methoxyphenyl)-[3-phenyl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone is COc1ccccc1C(=O)n1nc(-c2ccccc2)nc1NCc1cccs1.
What is the InChIKey of (2-methoxyphenyl)-[3-phenyl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone?
The InChIKey is JPOQAZCPBZGOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S/c1-27-18-12-6-5-11-17(18)20(26)25-21(22-14-16-10-7-13-28-16)23-19(24-25)15-8-3-2-4-9-15/h2-13H,14H2,1H3,(H,22,23,24).
What are the key properties of (2-methoxyphenyl)-[3-phenyl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone?
(2-methoxyphenyl)-[3-phenyl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone has a molecular weight of 390.47 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl)-[3-phenyl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone is sourced from PubChem (CID 2973889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).