2-[1-(2,3-dihydro-1H-inden-4-yl)-5-[2-(methylamino)-1,3-thiazol-4-yl]-1,2,4-triazol-3-yl]acetamide

C17H18N6OS — CID 72941006

IUPAC2-[1-(2,3-dihydro-1H-inden-4-yl)-5-[2-(methylamino)-1,3-thiazol-4-yl]-1,2,4-triazol-3-yl]acetamide
SMILESCNc1nc(-c2nc(CC(N)=O)nn2-c2cccc3c2CCC3)cs1
InChIInChI=1S/C17H18N6OS/c1-19-17-20-12(9-25-17)16-21-15(8-14(18)24)22-23(16)13-7-3-5-10-4-2-6-11(10)13/h3,5,7,9H,2,4,6,8H2,1H3,(H2,18,24)(H,19,20)
InChIKeyIHOXVWSEEJNVTP-UHFFFAOYSA-N
MW354.44 g/mol
LogP1.95
Rot. Bonds5

About 2-[1-(2,3-dihydro-1H-inden-4-yl)-5-[2-(methylamino)-1,3-thiazol-4-yl]-1,2,4-triazol-3-yl]acetamide

2-[1-(2,3-dihydro-1H-inden-4-yl)-5-[2-(methylamino)-1,3-thiazol-4-yl]-1,2,4-triazol-3-yl]acetamide (PubChem CID 72941006) has the molecular formula C17H18N6OS and a molecular weight of 354.44 g/mol. Its IUPAC name is 2-[1-(2,3-dihydro-1H-inden-4-yl)-5-[2-(methylamino)-1,3-thiazol-4-yl]-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[1-(2,3-dihydro-1H-inden-4-yl)-5-[2-(methylamino)-1,3-thiazol-4-yl]-1,2,4-triazol-3-yl]acetamide
PubChem CID72941006
Molecular FormulaC17H18N6OS
Molecular Weight354.44 g/mol
Exact Mass354.13
IUPAC Name2-[1-(2,3-dihydro-1H-inden-4-yl)-5-[2-(methylamino)-1,3-thiazol-4-yl]-1,2,4-triazol-3-yl]acetamide
SMILESCNc1nc(-c2nc(CC(N)=O)nn2-c2cccc3c2CCC3)cs1
InChIInChI=1S/C17H18N6OS/c1-19-17-20-12(9-25-17)16-21-15(8-14(18)24)22-23(16)13-7-3-5-10-4-2-6-11(10)13/h3,5,7,9H,2,4,6,8H2,1H3,(H2,18,24)(H,19,20)
InChIKeyIHOXVWSEEJNVTP-UHFFFAOYSA-N
XLogP1.95
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dihydro-1H-inden-4-yl)-5-[2-(methylamino)-1,3-thiazol-4-yl]-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2-[1-(2,3-dihydro-1H-inden-4-yl)-5-[2-(methylamino)-1,3-thiazol-4-yl]-1,2,4-triazol-3-yl]acetamide (CID 72941006) is 2-[1-(2,3-dihydro-1H-inden-4-yl)-5-[2-(methylamino)-1,3-thiazol-4-yl]-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2-[1-(2,3-dihydro-1H-inden-4-yl)-5-[2-(methylamino)-1,3-thiazol-4-yl]-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-[1-(2,3-dihydro-1H-inden-4-yl)-5-[2-(methylamino)-1,3-thiazol-4-yl]-1,2,4-triazol-3-yl]acetamide is CNc1nc(-c2nc(CC(N)=O)nn2-c2cccc3c2CCC3)cs1.
What is the InChIKey of 2-[1-(2,3-dihydro-1H-inden-4-yl)-5-[2-(methylamino)-1,3-thiazol-4-yl]-1,2,4-triazol-3-yl]acetamide?
The InChIKey is IHOXVWSEEJNVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6OS/c1-19-17-20-12(9-25-17)16-21-15(8-14(18)24)22-23(16)13-7-3-5-10-4-2-6-11(10)13/h3,5,7,9H,2,4,6,8H2,1H3,(H2,18,24)(H,19,20).
What are the key properties of 2-[1-(2,3-dihydro-1H-inden-4-yl)-5-[2-(methylamino)-1,3-thiazol-4-yl]-1,2,4-triazol-3-yl]acetamide?
2-[1-(2,3-dihydro-1H-inden-4-yl)-5-[2-(methylamino)-1,3-thiazol-4-yl]-1,2,4-triazol-3-yl]acetamide has a molecular weight of 354.44 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dihydro-1H-inden-4-yl)-5-[2-(methylamino)-1,3-thiazol-4-yl]-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 72941006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).