1-(4-tert-butylphenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C19H25N3OS — CID 78811975

IUPAC1-(4-tert-butylphenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCn1c(SCC(=O)c2ccc(C(C)(C)C)cc2)nnc1C1CC1
InChIInChI=1S/C19H25N3OS/c1-5-22-17(14-6-7-14)20-21-18(22)24-12-16(23)13-8-10-15(11-9-13)19(2,3)4/h8-11,14H,5-7,12H2,1-4H3
InChIKeyBZYIQAZSGCNIKC-UHFFFAOYSA-N
MW343.50 g/mol
LogP4.45
Rot. Bonds6

About 1-(4-tert-butylphenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(4-tert-butylphenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 78811975) has the molecular formula C19H25N3OS and a molecular weight of 343.50 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID78811975
Molecular FormulaC19H25N3OS
Molecular Weight343.50 g/mol
Exact Mass343.17
IUPAC Name1-(4-tert-butylphenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCn1c(SCC(=O)c2ccc(C(C)(C)C)cc2)nnc1C1CC1
InChIInChI=1S/C19H25N3OS/c1-5-22-17(14-6-7-14)20-21-18(22)24-12-16(23)13-8-10-15(11-9-13)19(2,3)4/h8-11,14H,5-7,12H2,1-4H3
InChIKeyBZYIQAZSGCNIKC-UHFFFAOYSA-N
XLogP4.45
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(4-tert-butylphenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone with MolForge

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Related Compounds

2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-iodophenyl)ethanone
CID 8724208
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)ethanone
CID 855130
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone
CID 9378089
N-[4-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-N-methylmethanesulfonamide
CID 8724283
1-(1,3-benzodioxol-5-yl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17412072
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 8723825
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 51216305
N-[2-[4-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-fluorophenyl]ethyl]acetamide
CID 46484083
methyl 4-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 8723742
1-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propan-2-one
CID 162038754
3-[3-[(4-tert-butylphenyl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide
CID 31040236
N-[4-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]propanamide
CID 29385398

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-tert-butylphenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 78811975) is 1-(4-tert-butylphenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is CCn1c(SCC(=O)c2ccc(C(C)(C)C)cc2)nnc1C1CC1.
What is the InChIKey of 1-(4-tert-butylphenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is BZYIQAZSGCNIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3OS/c1-5-22-17(14-6-7-14)20-21-18(22)24-12-16(23)13-8-10-15(11-9-13)19(2,3)4/h8-11,14H,5-7,12H2,1-4H3.
What are the key properties of 1-(4-tert-butylphenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(4-tert-butylphenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 343.50 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 78811975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).