1-[3,5-bis(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-2-phenylethanone

C20H19N5OS2 — CID 2979450

IUPAC1-[3,5-bis(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)n1nc(NCc2cccs2)nc1NCc1cccs1
InChIInChI=1S/C20H19N5OS2/c26-18(12-15-6-2-1-3-7-15)25-20(22-14-17-9-5-11-28-17)23-19(24-25)21-13-16-8-4-10-27-16/h1-11H,12-14H2,(H2,21,22,23,24)
InChIKeySPRHYIGTJNTJGN-UHFFFAOYSA-N
MW409.54 g/mol
LogP4.51
Rot. Bonds8

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

1-[3,5-bis(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-2-phenylethanone (PubChem CID 2979450) has the molecular formula C20H19N5OS2 and a molecular weight of 409.54 g/mol. Its IUPAC name is 1-[3,5-bis(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[3,5-bis(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-2-phenylethanone
PubChem CID2979450
Molecular FormulaC20H19N5OS2
Molecular Weight409.54 g/mol
Exact Mass409.10
IUPAC Name1-[3,5-bis(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)n1nc(NCc2cccs2)nc1NCc1cccs1
InChIInChI=1S/C20H19N5OS2/c26-18(12-15-6-2-1-3-7-15)25-20(22-14-17-9-5-11-28-17)23-19(24-25)21-13-16-8-4-10-27-16/h1-11H,12-14H2,(H2,21,22,23,24)
InChIKeySPRHYIGTJNTJGN-UHFFFAOYSA-N
XLogP4.51
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3,5-bis[(4-chlorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-phenylethanone
CID 51361910
phenyl-[3-phenyl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 2973632
2-methyl-1-[3-phenyl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one
CID 3313878
[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-phenylmethanone
CID 3570564
2-methoxy-1-[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone
CID 3891807
(2-methylphenyl)-[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 3374562
[3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone
CID 7333806
1-phenyl-3-N-(thiophen-2-ylmethyl)-1,2,4-triazole-3,5-diamine
CID 651954
furan-2-yl-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 5138150
[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone
CID 3377902
1-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone
CID 2980597
(2-methoxyphenyl)-[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 3882534

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-2-phenylethanone?
The IUPAC name of 1-[3,5-bis(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-2-phenylethanone (CID 2979450) is 1-[3,5-bis(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[3,5-bis(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[3,5-bis(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-2-phenylethanone is O=C(Cc1ccccc1)n1nc(NCc2cccs2)nc1NCc1cccs1.
What is the InChIKey of 1-[3,5-bis(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-2-phenylethanone?
The InChIKey is SPRHYIGTJNTJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5OS2/c26-18(12-15-6-2-1-3-7-15)25-20(22-14-17-9-5-11-28-17)23-19(24-25)21-13-16-8-4-10-27-16/h1-11H,12-14H2,(H2,21,22,23,24).
What are the key properties of 1-[3,5-bis(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-2-phenylethanone?
1-[3,5-bis(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-2-phenylethanone has a molecular weight of 409.54 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-2-phenylethanone is sourced from PubChem (CID 2979450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).