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

C20H17N5O2S — CID 2239603

IUPAC[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
SMILESCOc1ccc(CNc2nc(-c3cccnc3)nn2C(=O)c2cccs2)cc1
InChIInChI=1S/C20H17N5O2S/c1-27-16-8-6-14(7-9-16)12-22-20-23-18(15-4-2-10-21-13-15)24-25(20)19(26)17-5-3-11-28-17/h2-11,13H,12H2,1H3,(H,22,23,24)
InChIKeyHBXZIRFOKDTKEF-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.71
Rot. Bonds6

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

[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone (PubChem CID 2239603) has the molecular formula C20H17N5O2S and a molecular weight of 391.46 g/mol. Its IUPAC name is [5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
PubChem CID2239603
Molecular FormulaC20H17N5O2S
Molecular Weight391.46 g/mol
Exact Mass391.11
IUPAC Name[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
SMILESCOc1ccc(CNc2nc(-c3cccnc3)nn2C(=O)c2cccs2)cc1
InChIInChI=1S/C20H17N5O2S/c1-27-16-8-6-14(7-9-16)12-22-20-23-18(15-4-2-10-21-13-15)24-25(20)19(26)17-5-3-11-28-17/h2-11,13H,12H2,1H3,(H,22,23,24)
InChIKeyHBXZIRFOKDTKEF-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 [5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone (CID 2239603) is [5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone is COc1ccc(CNc2nc(-c3cccnc3)nn2C(=O)c2cccs2)cc1.
What is the InChIKey of [5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
The InChIKey is HBXZIRFOKDTKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2S/c1-27-16-8-6-14(7-9-16)12-22-20-23-18(15-4-2-10-21-13-15)24-25(20)19(26)17-5-3-11-28-17/h2-11,13H,12H2,1H3,(H,22,23,24).
What are the key properties of [5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone 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 [5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 2239603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).