2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-N-(4-propan-2-ylphenyl)propanamide

C22H27N5OS — CID 71005952

IUPAC2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-N-(4-propan-2-ylphenyl)propanamide
SMILESCCn1c(SC(C)(C)C(=O)Nc2ccc(C(C)C)cc2)nnc1-c1ccccn1
InChIInChI=1S/C22H27N5OS/c1-6-27-19(18-9-7-8-14-23-18)25-26-21(27)29-22(4,5)20(28)24-17-12-10-16(11-13-17)15(2)3/h7-15H,6H2,1-5H3,(H,24,28)
InChIKeyJIQLFUNIHBNTBD-UHFFFAOYSA-N
MW409.56 g/mol
LogP4.99
Rot. Bonds7

About 2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-N-(4-propan-2-ylphenyl)propanamide

2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-N-(4-propan-2-ylphenyl)propanamide (PubChem CID 71005952) has the molecular formula C22H27N5OS and a molecular weight of 409.56 g/mol. Its IUPAC name is 2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-N-(4-propan-2-ylphenyl)propanamide.

Molecular Properties

Compound Name2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-N-(4-propan-2-ylphenyl)propanamide
PubChem CID71005952
Molecular FormulaC22H27N5OS
Molecular Weight409.56 g/mol
Exact Mass409.19
IUPAC Name2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-N-(4-propan-2-ylphenyl)propanamide
SMILESCCn1c(SC(C)(C)C(=O)Nc2ccc(C(C)C)cc2)nnc1-c1ccccn1
InChIInChI=1S/C22H27N5OS/c1-6-27-19(18-9-7-8-14-23-18)25-26-21(27)29-22(4,5)20(28)24-17-12-10-16(11-13-17)15(2)3/h7-15H,6H2,1-5H3,(H,24,28)
InChIKeyJIQLFUNIHBNTBD-UHFFFAOYSA-N
XLogP4.99
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 71006004
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2,2-difluoro-N-(4-propan-2-ylphenyl)acetamide
CID 90366649
2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylsulfanylphenyl)acetamide
CID 112770648
2-[(4-tert-butyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 71005920
N-(2,3-dichlorophenyl)-2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 112770653
N-[4-[4-[5-(1-anilino-2-methyl-1-oxopropan-2-yl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]-1-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carboxamide
CID 123245911
2-[[4-ethyl-5-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 90369414
2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 2024093
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 71006499
2-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 52991821
2-[[5-([1,3]dioxolo[4,5-c]pyridin-6-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 71005988
N-(4-acetylphenyl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17381914

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-N-(4-propan-2-ylphenyl)propanamide?
The IUPAC name of 2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-N-(4-propan-2-ylphenyl)propanamide (CID 71005952) is 2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-N-(4-propan-2-ylphenyl)propanamide.
What is the SMILES notation for 2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-N-(4-propan-2-ylphenyl)propanamide?
The canonical SMILES for 2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-N-(4-propan-2-ylphenyl)propanamide is CCn1c(SC(C)(C)C(=O)Nc2ccc(C(C)C)cc2)nnc1-c1ccccn1.
What is the InChIKey of 2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-N-(4-propan-2-ylphenyl)propanamide?
The InChIKey is JIQLFUNIHBNTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5OS/c1-6-27-19(18-9-7-8-14-23-18)25-26-21(27)29-22(4,5)20(28)24-17-12-10-16(11-13-17)15(2)3/h7-15H,6H2,1-5H3,(H,24,28).
What are the key properties of 2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-N-(4-propan-2-ylphenyl)propanamide?
2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-N-(4-propan-2-ylphenyl)propanamide has a molecular weight of 409.56 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-N-(4-propan-2-ylphenyl)propanamide is sourced from PubChem (CID 71005952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).