[3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone

C21H19N5OS — CID 2243417

IUPAC[3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)n1nc(NCc2ccccc2)nc1NCc1ccccc1
InChIInChI=1S/C21H19N5OS/c27-19(18-12-7-13-28-18)26-21(23-15-17-10-5-2-6-11-17)24-20(25-26)22-14-16-8-3-1-4-9-16/h1-13H,14-15H2,(H2,22,23,24,25)
InChIKeyRYODVQITGKXGGG-UHFFFAOYSA-N
MW389.48 g/mol
LogP4.25
Rot. Bonds7

About [3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone

[3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone (PubChem CID 2243417) has the molecular formula C21H19N5OS and a molecular weight of 389.48 g/mol. Its IUPAC name is [3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
PubChem CID2243417
Molecular FormulaC21H19N5OS
Molecular Weight389.48 g/mol
Exact Mass389.13
IUPAC Name[3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)n1nc(NCc2ccccc2)nc1NCc1ccccc1
InChIInChI=1S/C21H19N5OS/c27-19(18-12-7-13-28-18)26-21(23-15-17-10-5-2-6-11-17)24-20(25-26)22-14-16-8-3-1-4-9-16/h1-13H,14-15H2,(H2,22,23,24,25)
InChIKeyRYODVQITGKXGGG-UHFFFAOYSA-N
XLogP4.25
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[5-amino-3-(4-methylphenyl)-1H-1,2,4-triazol-1-yl](thiophen-2-yl)methanone
CID 828553
N-(4-fluorobenzyl)-3-phenyl-1-(2-thienylcarbonyl)-1H-1,2,4-triazol-5-amine
CID 2206587
N-(5-oxo-7-phenyl-3,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thiophene-2-carboxamide
CID 663398
N-(5-methyl-7-phenyl-1,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-thiophenecarboxamide
CID 665655
4-ethyl-5-methyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3-thiophenecarboxamide
CID 1246094
[3-(2-Fluorophenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-thiophen-3-ylmethanone
CID 172453123
3-phenyl-1-(2-thienylcarbonyl)-1H-1,2,4-triazol-5-ylamine
CID 828538
N-[7-(4-Fluorophenyl)-5-phenyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL]thiophene-2-carboxamide
CID 135686031
N-[7-(4-Fluorophenyl)-5-(4-methylphenyl)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL]thiophene-2-carboxamide
CID 135970554
[5-[(2-Fluorophenyl)methylamino]-3-thiophen-2-yl-1,2,4-triazol-1-yl]-phenylmethanone
CID 53492004
[5-[(4-Fluorophenyl)methylamino]-3-thiophen-2-yl-1,2,4-triazol-1-yl]-phenylmethanone
CID 67450106
[5-[(3-Fluorophenyl)methylamino]-3-thiophen-2-yl-1,2,4-triazol-1-yl]-phenylmethanone
CID 67453050

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone (CID 2243417) is [3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)n1nc(NCc2ccccc2)nc1NCc1ccccc1.
What is the InChIKey of [3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
The InChIKey is RYODVQITGKXGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS/c27-19(18-12-7-13-28-18)26-21(23-15-17-10-5-2-6-11-17)24-20(25-26)22-14-16-8-3-1-4-9-16/h1-13H,14-15H2,(H2,22,23,24,25).
What are the key properties of [3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
[3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone has a molecular weight of 389.48 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 2243417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).