2-methyl-1-[3-phenyl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one

C17H18N4OS — CID 3313878

IUPAC2-methyl-1-[3-phenyl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one
SMILESCC(C)C(=O)n1nc(-c2ccccc2)nc1NCc1cccs1
InChIInChI=1S/C17H18N4OS/c1-12(2)16(22)21-17(18-11-14-9-6-10-23-14)19-15(20-21)13-7-4-3-5-8-13/h3-10,12H,11H2,1-2H3,(H,18,19,20)
InChIKeyJSWIUBWYGQLPPD-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.91
Rot. Bonds5

About 2-methyl-1-[3-phenyl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one

2-methyl-1-[3-phenyl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one (PubChem CID 3313878) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is 2-methyl-1-[3-phenyl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[3-phenyl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one
PubChem CID3313878
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name2-methyl-1-[3-phenyl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one
SMILESCC(C)C(=O)n1nc(-c2ccccc2)nc1NCc1cccs1
InChIInChI=1S/C17H18N4OS/c1-12(2)16(22)21-17(18-11-14-9-6-10-23-14)19-15(20-21)13-7-4-3-5-8-13/h3-10,12H,11H2,1-2H3,(H,18,19,20)
InChIKeyJSWIUBWYGQLPPD-UHFFFAOYSA-N
XLogP3.91
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

phenyl-[3-phenyl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 2973632
[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-phenylmethanone
CID 3570564
(2-methylphenyl)-[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 3374562
[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-methoxy-1-[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone
CID 3891807
(2-methoxyphenyl)-[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 3882534
1-[3,5-bis(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-2-phenylethanone
CID 2979450
[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
CID 2982856
(3-methoxyphenyl)-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 4010869
(4-chlorophenyl)-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 3938972
(4-fluorophenyl)-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 2971989

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-phenyl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[3-phenyl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one (CID 3313878) is 2-methyl-1-[3-phenyl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[3-phenyl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[3-phenyl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one is CC(C)C(=O)n1nc(-c2ccccc2)nc1NCc1cccs1.
What is the InChIKey of 2-methyl-1-[3-phenyl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one?
The InChIKey is JSWIUBWYGQLPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-12(2)16(22)21-17(18-11-14-9-6-10-23-14)19-15(20-21)13-7-4-3-5-8-13/h3-10,12H,11H2,1-2H3,(H,18,19,20).
What are the key properties of 2-methyl-1-[3-phenyl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one?
2-methyl-1-[3-phenyl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one has a molecular weight of 326.43 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-phenyl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]propan-1-one is sourced from PubChem (CID 3313878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).