2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide

C22H25N5O2S — CID 25162836

IUPAC2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
SMILESCc1ccccc1-n1c(SC(C)C(=O)NCC2CCCO2)nnc1-c1ccncc1
InChIInChI=1S/C22H25N5O2S/c1-15-6-3-4-8-19(15)27-20(17-9-11-23-12-10-17)25-26-22(27)30-16(2)21(28)24-14-18-7-5-13-29-18/h3-4,6,8-12,16,18H,5,7,13-14H2,1-2H3,(H,24,28)
InChIKeyRZTDLJNDYZMPMT-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.41
Rot. Bonds7

About 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide

2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 25162836) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
PubChem CID25162836
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
SMILESCc1ccccc1-n1c(SC(C)C(=O)NCC2CCCO2)nnc1-c1ccncc1
InChIInChI=1S/C22H25N5O2S/c1-15-6-3-4-8-19(15)27-20(17-9-11-23-12-10-17)25-26-22(27)30-16(2)21(28)24-14-18-7-5-13-29-18/h3-4,6,8-12,16,18H,5,7,13-14H2,1-2H3,(H,24,28)
InChIKeyRZTDLJNDYZMPMT-UHFFFAOYSA-N
XLogP3.41
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,6-Dimethyl-phenyl)-2-(5-pyridin-4-yl-2H-[1,2,4]triazol-3-ylsulfanyl)-propionamide
CID 3166942
2-((4-ET-5-(2-Pyridinyl)-4H-1,2,4-triazol-3-YL)thio)-N-(4-methylphenyl)acetamide
CID 1990711
N-(2-Ethyl-phenyl)-2-(5-pyridin-3-yl-1H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 864781
1-Morpholin-4-yl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 893404
N-(4-methylphenyl)-2-[methyl-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
CID 2503967
2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 3168429
N-(oxolan-2-ylmethyl)-2-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylpropanamide
CID 16312568
2-[4-(2-Ethyl-phenyl)-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-methyl-acetamide
CID 646117
2-(4-Benzyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-morpholin-4-yl-ethanone
CID 646887
2-(4-Cyclohexyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-cyclopentyl-acetamide
CID 653543
2-{[4-(2-Methylphenyl)-5-(pyridin-4-YL)-1,2,4-triazol-3-YL]sulfanyl}-N-(thiophen-2-ylmethyl)acetamide
CID 1081370
N-Benzyl-2-(4-benzyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1136207

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide?
The IUPAC name of 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide (CID 25162836) is 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide.
What is the SMILES notation for 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide?
The canonical SMILES for 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide is Cc1ccccc1-n1c(SC(C)C(=O)NCC2CCCO2)nnc1-c1ccncc1.
What is the InChIKey of 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide?
The InChIKey is RZTDLJNDYZMPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-15-6-3-4-8-19(15)27-20(17-9-11-23-12-10-17)25-26-22(27)30-16(2)21(28)24-14-18-7-5-13-29-18/h3-4,6,8-12,16,18H,5,7,13-14H2,1-2H3,(H,24,28).
What are the key properties of 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide?
2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 423.54 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 25162836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).