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

C20H17N5O2S — CID 53491729

IUPAC(2-methoxyphenyl)-[3-pyridin-2-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
SMILESCOc1ccccc1C(=O)n1nc(-c2ccccn2)nc1NCc1cccs1
InChIInChI=1S/C20H17N5O2S/c1-27-17-10-3-2-8-15(17)19(26)25-20(22-13-14-7-6-12-28-14)23-18(24-25)16-9-4-5-11-21-16/h2-12H,13H2,1H3,(H,22,23,24)
InChIKeyMSZDFYJGNLJAGU-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.71
Rot. Bonds6

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

(2-methoxyphenyl)-[3-pyridin-2-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone (PubChem CID 53491729) has the molecular formula C20H17N5O2S and a molecular weight of 391.46 g/mol. Its IUPAC name is (2-methoxyphenyl)-[3-pyridin-2-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone.

Molecular Properties

Compound Name(2-methoxyphenyl)-[3-pyridin-2-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
PubChem CID53491729
Molecular FormulaC20H17N5O2S
Molecular Weight391.46 g/mol
Exact Mass391.11
IUPAC Name(2-methoxyphenyl)-[3-pyridin-2-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
SMILESCOc1ccccc1C(=O)n1nc(-c2ccccn2)nc1NCc1cccs1
InChIInChI=1S/C20H17N5O2S/c1-27-17-10-3-2-8-15(17)19(26)25-20(22-13-14-7-6-12-28-14)23-18(24-25)16-9-4-5-11-21-16/h2-12H,13H2,1H3,(H,22,23,24)
InChIKeyMSZDFYJGNLJAGU-UHFFFAOYSA-N
XLogP3.71
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl)-[3-pyridin-2-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone?
The IUPAC name of (2-methoxyphenyl)-[3-pyridin-2-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone (CID 53491729) is (2-methoxyphenyl)-[3-pyridin-2-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone.
What is the SMILES notation for (2-methoxyphenyl)-[3-pyridin-2-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone?
The canonical SMILES for (2-methoxyphenyl)-[3-pyridin-2-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone is COc1ccccc1C(=O)n1nc(-c2ccccn2)nc1NCc1cccs1.
What is the InChIKey of (2-methoxyphenyl)-[3-pyridin-2-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone?
The InChIKey is MSZDFYJGNLJAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2S/c1-27-17-10-3-2-8-15(17)19(26)25-20(22-13-14-7-6-12-28-14)23-18(24-25)16-9-4-5-11-21-16/h2-12H,13H2,1H3,(H,22,23,24).
What are the key properties of (2-methoxyphenyl)-[3-pyridin-2-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone?
(2-methoxyphenyl)-[3-pyridin-2-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone has a molecular weight of 391.46 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl)-[3-pyridin-2-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone is sourced from PubChem (CID 53491729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).