2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-2-pyridinyl)acetamide

C21H25N5O2S — CID 1314972

IUPAC2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-2-pyridinyl)acetamide
SMILESCc1cccnc1NC(=O)CSc1nnc(COc2ccc(C(C)C)cc2)n1C
InChIInChI=1S/C21H25N5O2S/c1-14(2)16-7-9-17(10-8-16)28-12-18-24-25-21(26(18)4)29-13-19(27)23-20-15(3)6-5-11-22-20/h5-11,14H,12-13H2,1-4H3,(H,22,23,27)
InChIKeyOPRZPAVQFPWUCM-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.95
Rot. Bonds8

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

2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-2-pyridinyl)acetamide (PubChem CID 1314972) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-2-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-2-pyridinyl)acetamide
PubChem CID1314972
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-2-pyridinyl)acetamide
SMILESCc1cccnc1NC(=O)CSc1nnc(COc2ccc(C(C)C)cc2)n1C
InChIInChI=1S/C21H25N5O2S/c1-14(2)16-7-9-17(10-8-16)28-12-18-24-25-21(26(18)4)29-13-19(27)23-20-15(3)6-5-11-22-20/h5-11,14H,12-13H2,1-4H3,(H,22,23,27)
InChIKeyOPRZPAVQFPWUCM-UHFFFAOYSA-N
XLogP3.95
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Rosiglitazone
CID 77999
(+)-Rosiglitazone
CID 10021239
4-(4-Ethyl-5-((4-methoxybenzyl)thio)-4H-1,2,4-triazol-3-YL)pyridine
CID 936091
N-(2-Ethoxyphenyl)-2-((4-ET-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-YL)thio)acetamide
CID 662347
Didehydro rosiglitazone, (5Z)-
CID 10119132
2-((4-(4-Ethoxyphenyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-YL)thio)acetamide
CID 1418060
(-)-Rosiglitazone
CID 445655
Acetamide, N-(4-methoxyphenyl)-2-((4-phenyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl)thio)-
CID 1023251
N-(5-(Acetylamino)-2-methoxyphenyl)-2-((4-ethyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-YL)sulfanyl)acetamide
CID 1264904
N-(2-Methoxy-phenyl)-2-(5-pyridin-3-yl-2H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 866190
N-[5-(acetylamino)-2-methoxyphenyl]-2-(4-methyl-5-(3-pyridyl)(1,2,4-triazol-3-ylthio))acetamide
CID 662728
2-[[4-(2-Ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3244328

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-2-pyridinyl)acetamide?
The IUPAC name of 2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-2-pyridinyl)acetamide (CID 1314972) is 2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-2-pyridinyl)acetamide.
What is the SMILES notation for 2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-2-pyridinyl)acetamide?
The canonical SMILES for 2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-2-pyridinyl)acetamide is Cc1cccnc1NC(=O)CSc1nnc(COc2ccc(C(C)C)cc2)n1C.
What is the InChIKey of 2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-2-pyridinyl)acetamide?
The InChIKey is OPRZPAVQFPWUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-14(2)16-7-9-17(10-8-16)28-12-18-24-25-21(26(18)4)29-13-19(27)23-20-15(3)6-5-11-22-20/h5-11,14H,12-13H2,1-4H3,(H,22,23,27).
What are the key properties of 2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-2-pyridinyl)acetamide?
2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-2-pyridinyl)acetamide has a molecular weight of 411.53 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-2-pyridinyl)acetamide is sourced from PubChem (CID 1314972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).