[5-methyl-3-[4-(2-thiomorpholin-4-ylethoxy)anilino]-1,2,4-triazol-1-yl]-phenylmethanone

C22H25N5O2S — CID 140564281

IUPAC[5-methyl-3-[4-(2-thiomorpholin-4-ylethoxy)anilino]-1,2,4-triazol-1-yl]-phenylmethanone
SMILESCc1nc(Nc2ccc(OCCN3CCSCC3)cc2)nn1C(=O)c1ccccc1
InChIInChI=1S/C22H25N5O2S/c1-17-23-22(25-27(17)21(28)18-5-3-2-4-6-18)24-19-7-9-20(10-8-19)29-14-11-26-12-15-30-16-13-26/h2-10H,11-16H2,1H3,(H,24,25)
InChIKeyIQDWJIYQIYGWGR-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.45
Rot. Bonds7

About [5-methyl-3-[4-(2-thiomorpholin-4-ylethoxy)anilino]-1,2,4-triazol-1-yl]-phenylmethanone

[5-methyl-3-[4-(2-thiomorpholin-4-ylethoxy)anilino]-1,2,4-triazol-1-yl]-phenylmethanone (PubChem CID 140564281) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is [5-methyl-3-[4-(2-thiomorpholin-4-ylethoxy)anilino]-1,2,4-triazol-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-methyl-3-[4-(2-thiomorpholin-4-ylethoxy)anilino]-1,2,4-triazol-1-yl]-phenylmethanone
PubChem CID140564281
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name[5-methyl-3-[4-(2-thiomorpholin-4-ylethoxy)anilino]-1,2,4-triazol-1-yl]-phenylmethanone
SMILESCc1nc(Nc2ccc(OCCN3CCSCC3)cc2)nn1C(=O)c1ccccc1
InChIInChI=1S/C22H25N5O2S/c1-17-23-22(25-27(17)21(28)18-5-3-2-4-6-18)24-19-7-9-20(10-8-19)29-14-11-26-12-15-30-16-13-26/h2-10H,11-16H2,1H3,(H,24,25)
InChIKeyIQDWJIYQIYGWGR-UHFFFAOYSA-N
XLogP3.45
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[5-amino-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(1,3-benzothiazol-6-yl)methanone
CID 66929578
N-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]benzamide
CID 59589807
3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid;1-[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]ethanone
CID 158772855
2-(2-thiomorpholin-4-ylethoxy)benzoic acid
CID 43532595
[5-amino-3-[4-(2-piperidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(4-methoxycyclohexyl)methanone
CID 66929110
5-methyl-N-[4-(2-piperazin-1-ylethoxy)phenyl]pyrimidin-2-amine
CID 175907010
2-[4-(2-phenoxyethyl)piperazin-1-yl]-N-(phenylcarbamoyl)acetamide
CID 55410705
[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]-phenylmethanone
CID 110638188
[3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]methylcarbamic acid
CID 143787996
ethane;1-phenyl-3-thiomorpholin-4-ylpropan-1-one
CID 91194535
N-methoxy-N-methyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide
CID 59589556
(4-hydroxyphenyl)-[4-methyl-3-phenyl-5-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazol-1-yl]methanone
CID 175108845

Frequently Asked Questions

What is the IUPAC name of [5-methyl-3-[4-(2-thiomorpholin-4-ylethoxy)anilino]-1,2,4-triazol-1-yl]-phenylmethanone?
The IUPAC name of [5-methyl-3-[4-(2-thiomorpholin-4-ylethoxy)anilino]-1,2,4-triazol-1-yl]-phenylmethanone (CID 140564281) is [5-methyl-3-[4-(2-thiomorpholin-4-ylethoxy)anilino]-1,2,4-triazol-1-yl]-phenylmethanone.
What is the SMILES notation for [5-methyl-3-[4-(2-thiomorpholin-4-ylethoxy)anilino]-1,2,4-triazol-1-yl]-phenylmethanone?
The canonical SMILES for [5-methyl-3-[4-(2-thiomorpholin-4-ylethoxy)anilino]-1,2,4-triazol-1-yl]-phenylmethanone is Cc1nc(Nc2ccc(OCCN3CCSCC3)cc2)nn1C(=O)c1ccccc1.
What is the InChIKey of [5-methyl-3-[4-(2-thiomorpholin-4-ylethoxy)anilino]-1,2,4-triazol-1-yl]-phenylmethanone?
The InChIKey is IQDWJIYQIYGWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-17-23-22(25-27(17)21(28)18-5-3-2-4-6-18)24-19-7-9-20(10-8-19)29-14-11-26-12-15-30-16-13-26/h2-10H,11-16H2,1H3,(H,24,25).
What are the key properties of [5-methyl-3-[4-(2-thiomorpholin-4-ylethoxy)anilino]-1,2,4-triazol-1-yl]-phenylmethanone?
[5-methyl-3-[4-(2-thiomorpholin-4-ylethoxy)anilino]-1,2,4-triazol-1-yl]-phenylmethanone has a molecular weight of 423.54 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-3-[4-(2-thiomorpholin-4-ylethoxy)anilino]-1,2,4-triazol-1-yl]-phenylmethanone is sourced from PubChem (CID 140564281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).