1-[[4-ethyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(4-propan-2-ylphenyl)propan-2-one

C22H26N4OS — CID 146868230

IUPAC1-[[4-ethyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(4-propan-2-ylphenyl)propan-2-one
SMILESCCn1c(SCC(=O)Cc2ccc(C(C)C)cc2)nnc1-c1ccnc(C)c1
InChIInChI=1S/C22H26N4OS/c1-5-26-21(19-10-11-23-16(4)12-19)24-25-22(26)28-14-20(27)13-17-6-8-18(9-7-17)15(2)3/h6-12,15H,5,13-14H2,1-4H3
InChIKeySMTMRNPKRUOXHF-UHFFFAOYSA-N
MW394.54 g/mol
LogP4.70
Rot. Bonds8

About 1-[[4-ethyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(4-propan-2-ylphenyl)propan-2-one

1-[[4-ethyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(4-propan-2-ylphenyl)propan-2-one (PubChem CID 146868230) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is 1-[[4-ethyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(4-propan-2-ylphenyl)propan-2-one.

Molecular Properties

Compound Name1-[[4-ethyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(4-propan-2-ylphenyl)propan-2-one
PubChem CID146868230
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC Name1-[[4-ethyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(4-propan-2-ylphenyl)propan-2-one
SMILESCCn1c(SCC(=O)Cc2ccc(C(C)C)cc2)nnc1-c1ccnc(C)c1
InChIInChI=1S/C22H26N4OS/c1-5-26-21(19-10-11-23-16(4)12-19)24-25-22(26)28-14-20(27)13-17-6-8-18(9-7-17)15(2)3/h6-12,15H,5,13-14H2,1-4H3
InChIKeySMTMRNPKRUOXHF-UHFFFAOYSA-N
XLogP4.70
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propan-2-one
CID 146945409
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanone
CID 7625684
1-(4-ethylphenyl)-3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
CID 158810545
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-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 41231546
1-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propan-2-one
CID 162038754
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 865377
2-chloroacetyl chloride;2-chloro-N-(4-propan-2-ylphenyl)acetamide;4-ethyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione;1-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-propan-2-ylphenyl)propan-2-one;4-propan-2-ylaniline
CID 161108868
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 159234722
methyl 2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 3149078
N-(2-ethoxyphenyl)-2-[[4-ethyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17303156
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide
CID 78812153

Frequently Asked Questions

What is the IUPAC name of 1-[[4-ethyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(4-propan-2-ylphenyl)propan-2-one?
The IUPAC name of 1-[[4-ethyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(4-propan-2-ylphenyl)propan-2-one (CID 146868230) is 1-[[4-ethyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(4-propan-2-ylphenyl)propan-2-one.
What is the SMILES notation for 1-[[4-ethyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(4-propan-2-ylphenyl)propan-2-one?
The canonical SMILES for 1-[[4-ethyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(4-propan-2-ylphenyl)propan-2-one is CCn1c(SCC(=O)Cc2ccc(C(C)C)cc2)nnc1-c1ccnc(C)c1.
What is the InChIKey of 1-[[4-ethyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(4-propan-2-ylphenyl)propan-2-one?
The InChIKey is SMTMRNPKRUOXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS/c1-5-26-21(19-10-11-23-16(4)12-19)24-25-22(26)28-14-20(27)13-17-6-8-18(9-7-17)15(2)3/h6-12,15H,5,13-14H2,1-4H3.
What are the key properties of 1-[[4-ethyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(4-propan-2-ylphenyl)propan-2-one?
1-[[4-ethyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(4-propan-2-ylphenyl)propan-2-one has a molecular weight of 394.54 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-ethyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(4-propan-2-ylphenyl)propan-2-one is sourced from PubChem (CID 146868230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).