2-methyl-1-[3-(thiophen-2-ylmethyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,2,4-triazol-1-yl]propan-2-ol

C16H22N6OS — CID 131951926

IUPAC2-methyl-1-[3-(thiophen-2-ylmethyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,2,4-triazol-1-yl]propan-2-ol
SMILESCC(Cn1cncn1)c1nc(Cc2cccs2)nn1CC(C)(C)O
InChIInChI=1S/C16H22N6OS/c1-12(8-21-11-17-10-18-21)15-19-14(7-13-5-4-6-24-13)20-22(15)9-16(2,3)23/h4-6,10-12,23H,7-9H2,1-3H3
InChIKeyIQZIZKQMUZXONT-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.10
Rot. Bonds7

About 2-methyl-1-[3-(thiophen-2-ylmethyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,2,4-triazol-1-yl]propan-2-ol

2-methyl-1-[3-(thiophen-2-ylmethyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,2,4-triazol-1-yl]propan-2-ol (PubChem CID 131951926) has the molecular formula C16H22N6OS and a molecular weight of 346.46 g/mol. Its IUPAC name is 2-methyl-1-[3-(thiophen-2-ylmethyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,2,4-triazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-[3-(thiophen-2-ylmethyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,2,4-triazol-1-yl]propan-2-ol
PubChem CID131951926
Molecular FormulaC16H22N6OS
Molecular Weight346.46 g/mol
Exact Mass346.16
IUPAC Name2-methyl-1-[3-(thiophen-2-ylmethyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,2,4-triazol-1-yl]propan-2-ol
SMILESCC(Cn1cncn1)c1nc(Cc2cccs2)nn1CC(C)(C)O
InChIInChI=1S/C16H22N6OS/c1-12(8-21-11-17-10-18-21)15-19-14(7-13-5-4-6-24-13)20-22(15)9-16(2,3)23/h4-6,10-12,23H,7-9H2,1-3H3
InChIKeyIQZIZKQMUZXONT-UHFFFAOYSA-N
XLogP2.10
TPSA81.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-methyl-1-[3-(thiophen-2-ylmethyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,2,4-triazol-1-yl]propan-2-ol with MolForge

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Related Compounds

1-tert-butyl-3-(thiophen-2-ylmethyl)-5-[1-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole
CID 72887658
2-[5-(propan-2-ylsulfanylmethyl)-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]ethanol
CID 72869901
4,4-dimethyl-1-thiophen-2-yl-3-(1,2,4-triazol-1-ylmethyl)pent-1-yn-3-ol
CID 14328504
N-(thiophen-2-ylmethyl)-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 43673369
4-butan-2-yl-2-(thiophen-2-ylmethyl)-1,3-thiazole
CID 115686489
(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethanol
CID 51669163
[6-methyl-5-propan-2-yl-2-(thiophen-2-ylmethyl)pyrimidin-4-yl]hydrazine
CID 62915896
3-(2-phenylethyl)-5-[(1S)-1-(1,2,4-triazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 97438511
3-(2-phenylethyl)-5-[1-(1,2,4-triazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 72879276
(1S)-1-[4-methyl-2-(thiophen-2-ylmethyl)pyrimidin-5-yl]ethanamine
CID 94587586
(1S)-1-phenyl-1-pyridin-4-yl-2-(1,2,4-triazol-1-yl)ethanol
CID 40634096
2-thiophen-2-yl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
CID 36516876

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(thiophen-2-ylmethyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,2,4-triazol-1-yl]propan-2-ol?
The IUPAC name of 2-methyl-1-[3-(thiophen-2-ylmethyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,2,4-triazol-1-yl]propan-2-ol (CID 131951926) is 2-methyl-1-[3-(thiophen-2-ylmethyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,2,4-triazol-1-yl]propan-2-ol.
What is the SMILES notation for 2-methyl-1-[3-(thiophen-2-ylmethyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,2,4-triazol-1-yl]propan-2-ol?
The canonical SMILES for 2-methyl-1-[3-(thiophen-2-ylmethyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,2,4-triazol-1-yl]propan-2-ol is CC(Cn1cncn1)c1nc(Cc2cccs2)nn1CC(C)(C)O.
What is the InChIKey of 2-methyl-1-[3-(thiophen-2-ylmethyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,2,4-triazol-1-yl]propan-2-ol?
The InChIKey is IQZIZKQMUZXONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6OS/c1-12(8-21-11-17-10-18-21)15-19-14(7-13-5-4-6-24-13)20-22(15)9-16(2,3)23/h4-6,10-12,23H,7-9H2,1-3H3.
What are the key properties of 2-methyl-1-[3-(thiophen-2-ylmethyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,2,4-triazol-1-yl]propan-2-ol?
2-methyl-1-[3-(thiophen-2-ylmethyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,2,4-triazol-1-yl]propan-2-ol has a molecular weight of 346.46 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(thiophen-2-ylmethyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,2,4-triazol-1-yl]propan-2-ol is sourced from PubChem (CID 131951926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).