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

C14H15N5OS2 — CID 2982763

IUPAC1-[3,5-bis(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone
SMILESCC(=O)n1nc(NCc2cccs2)nc1NCc1cccs1
InChIInChI=1S/C14H15N5OS2/c1-10(20)19-14(16-9-12-5-3-7-22-12)17-13(18-19)15-8-11-4-2-6-21-11/h2-7H,8-9H2,1H3,(H2,15,16,17,18)
InChIKeyXCMSVHXHIJIBQQ-UHFFFAOYSA-N
MW333.44 g/mol
LogP3.29
Rot. Bonds6

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

1-[3,5-bis(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone (PubChem CID 2982763) has the molecular formula C14H15N5OS2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 1-[3,5-bis(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[3,5-bis(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone
PubChem CID2982763
Molecular FormulaC14H15N5OS2
Molecular Weight333.44 g/mol
Exact Mass333.07
IUPAC Name1-[3,5-bis(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone
SMILESCC(=O)n1nc(NCc2cccs2)nc1NCc1cccs1
InChIInChI=1S/C14H15N5OS2/c1-10(20)19-14(16-9-12-5-3-7-22-12)17-13(18-19)15-8-11-4-2-6-21-11/h2-7H,8-9H2,1H3,(H2,15,16,17,18)
InChIKeyXCMSVHXHIJIBQQ-UHFFFAOYSA-N
XLogP3.29
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone?
The IUPAC name of 1-[3,5-bis(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone (CID 2982763) is 1-[3,5-bis(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone.
What is the SMILES notation for 1-[3,5-bis(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone?
The canonical SMILES for 1-[3,5-bis(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone is CC(=O)n1nc(NCc2cccs2)nc1NCc1cccs1.
What is the InChIKey of 1-[3,5-bis(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone?
The InChIKey is XCMSVHXHIJIBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5OS2/c1-10(20)19-14(16-9-12-5-3-7-22-12)17-13(18-19)15-8-11-4-2-6-21-11/h2-7H,8-9H2,1H3,(H2,15,16,17,18).
What are the key properties of 1-[3,5-bis(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone?
1-[3,5-bis(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone has a molecular weight of 333.44 g/mol, XLogP of 3.29, 6 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]ethanone is sourced from PubChem (CID 2982763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).