2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]acetamide

C22H27N5O2S — CID 55786448

IUPAC2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]acetamide
SMILESCCn1c(SCC(=O)NCc2ccc(OC(C)C)nc2)nnc1-c1ccccc1C
InChIInChI=1S/C22H27N5O2S/c1-5-27-21(18-9-7-6-8-16(18)4)25-26-22(27)30-14-19(28)23-12-17-10-11-20(24-13-17)29-15(2)3/h6-11,13,15H,5,12,14H2,1-4H3,(H,23,28)
InChIKeyNTCKKCLOOAZHDC-UHFFFAOYSA-N
MW425.56 g/mol
LogP3.86
Rot. Bonds9

About 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]acetamide

2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]acetamide (PubChem CID 55786448) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]acetamide
PubChem CID55786448
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]acetamide
SMILESCCn1c(SCC(=O)NCc2ccc(OC(C)C)nc2)nnc1-c1ccccc1C
InChIInChI=1S/C22H27N5O2S/c1-5-27-21(18-9-7-6-8-16(18)4)25-26-22(27)30-14-19(28)23-12-17-10-11-20(24-13-17)29-15(2)3/h6-11,13,15H,5,12,14H2,1-4H3,(H,23,28)
InChIKeyNTCKKCLOOAZHDC-UHFFFAOYSA-N
XLogP3.86
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]acetamide with MolForge

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Related Compounds

2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]acetamide
CID 34557591
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide
CID 36527732
N-[1-(4-ethoxyphenyl)ethyl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55473948
N-[(2,4-dichlorophenyl)methyl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41416593
N-benzyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071688
N-benzyl-2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1300129
3-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-2,2-dimethylpropanamide
CID 60557987
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 24500999
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methylheptan-2-yl)acetamide
CID 78628416
propan-2-yl 3-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-phenylpropanoate
CID 55439761
N-benzyl-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1307316
N-[2-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]-4-methoxybenzamide
CID 55845938

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]acetamide?
The IUPAC name of 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]acetamide (CID 55786448) is 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]acetamide?
The canonical SMILES for 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]acetamide is CCn1c(SCC(=O)NCc2ccc(OC(C)C)nc2)nnc1-c1ccccc1C.
What is the InChIKey of 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]acetamide?
The InChIKey is NTCKKCLOOAZHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-5-27-21(18-9-7-6-8-16(18)4)25-26-22(27)30-14-19(28)23-12-17-10-11-20(24-13-17)29-15(2)3/h6-11,13,15H,5,12,14H2,1-4H3,(H,23,28).
What are the key properties of 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]acetamide?
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]acetamide has a molecular weight of 425.56 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]acetamide is sourced from PubChem (CID 55786448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).