1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-2-yl)-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one

C17H23ClN4O2S — CID 133081385

IUPAC1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-2-yl)-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)n1nc(C2CCCCO2)nc1NCc1ccc(Cl)s1
InChIInChI=1S/C17H23ClN4O2S/c1-17(2,3)15(23)22-16(19-10-11-7-8-13(18)25-11)20-14(21-22)12-6-4-5-9-24-12/h7-8,12H,4-6,9-10H2,1-3H3,(H,19,20,21)
InChIKeyFWBLJBMXBIMXHG-UHFFFAOYSA-N
MW382.92 g/mol
LogP4.53
Rot. Bonds4

About 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-2-yl)-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one

1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-2-yl)-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 133081385) has the molecular formula C17H23ClN4O2S and a molecular weight of 382.92 g/mol. Its IUPAC name is 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-2-yl)-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-2-yl)-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one
PubChem CID133081385
Molecular FormulaC17H23ClN4O2S
Molecular Weight382.92 g/mol
Exact Mass382.12
IUPAC Name1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-2-yl)-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)n1nc(C2CCCCO2)nc1NCc1ccc(Cl)s1
InChIInChI=1S/C17H23ClN4O2S/c1-17(2,3)15(23)22-16(19-10-11-7-8-13(18)25-11)20-14(21-22)12-6-4-5-9-24-12/h7-8,12H,4-6,9-10H2,1-3H3,(H,19,20,21)
InChIKeyFWBLJBMXBIMXHG-UHFFFAOYSA-N
XLogP4.53
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.92
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-2-yl)-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one with MolForge

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Related Compounds

[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 71543721
[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-3-yl)-1,2,4-triazol-1-yl]-(2-methylfuran-3-yl)methanone
CID 122506888
[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
CID 71543778
1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(1-methylsulfonylpyrrolidin-2-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one
CID 122508905
2-[4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]piperidin-1-yl]acetic acid
CID 154029289
1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(furan-2-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one
CID 133081346
tert-butyl 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)-1,2,4-triazol-3-yl]azetidine-1-carboxylate
CID 71544097
[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxolan-2-yl)pyrazol-1-yl]-(2-methoxyphenyl)methanone
CID 122508911
1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(1,2-dihydropyridin-3-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one
CID 155283973
1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[1-(2-morpholin-4-ylacetyl)piperidin-4-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one
CID 122508992
1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(1-methylsulfonylazetidin-3-yl)pyrazol-1-yl]-2,2-dimethylpropan-1-one
CID 122508984
2-[6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-3-morpholin-4-yl-2-oxo-1-pyridinyl]acetaldehyde
CID 118960246

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-2-yl)-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-2-yl)-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one (CID 133081385) is 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-2-yl)-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-2-yl)-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-2-yl)-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)n1nc(C2CCCCO2)nc1NCc1ccc(Cl)s1.
What is the InChIKey of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-2-yl)-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is FWBLJBMXBIMXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4O2S/c1-17(2,3)15(23)22-16(19-10-11-7-8-13(18)25-11)20-14(21-22)12-6-4-5-9-24-12/h7-8,12H,4-6,9-10H2,1-3H3,(H,19,20,21).
What are the key properties of 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-2-yl)-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one?
1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-2-yl)-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 382.92 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-2-yl)-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 133081385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).