2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide

C17H22N4O4S2 — CID 7870003

IUPAC2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)N[C@@]3(C)CCS(=O)(=O)C3)n2C)cc1
InChIInChI=1S/C17H22N4O4S2/c1-17(8-9-27(23,24)11-17)18-14(22)10-26-16-20-19-15(21(16)2)12-4-6-13(25-3)7-5-12/h4-7H,8-11H2,1-3H3,(H,18,22)/t17-/m0/s1
InChIKeyBYSOYJVHKVPIDT-KRWDZBQOSA-N
MW410.52 g/mol
LogP1.28
Rot. Bonds6

About 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide

2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 7870003) has the molecular formula C17H22N4O4S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
PubChem CID7870003
Molecular FormulaC17H22N4O4S2
Molecular Weight410.52 g/mol
Exact Mass410.11
IUPAC Name2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)N[C@@]3(C)CCS(=O)(=O)C3)n2C)cc1
InChIInChI=1S/C17H22N4O4S2/c1-17(8-9-27(23,24)11-17)18-14(22)10-26-16-20-19-15(21(16)2)12-4-6-13(25-3)7-5-12/h4-7H,8-11H2,1-3H3,(H,18,22)/t17-/m0/s1
InChIKeyBYSOYJVHKVPIDT-KRWDZBQOSA-N
XLogP1.28
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 16538734
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 42983882
N-(4-acetamidophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7813065
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 40776538
N-(2,6-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1015135
N-(2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1160644
N-(cyclopropylcarbamoyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7870006
N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 9373371
2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 16513506
2-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 42936005
2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 7870098
N-(4-methoxyphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1150544

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide (CID 7870003) is 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide is COc1ccc(-c2nnc(SCC(=O)N[C@@]3(C)CCS(=O)(=O)C3)n2C)cc1.
What is the InChIKey of 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is BYSOYJVHKVPIDT-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H22N4O4S2/c1-17(8-9-27(23,24)11-17)18-14(22)10-26-16-20-19-15(21(16)2)12-4-6-13(25-3)7-5-12/h4-7H,8-11H2,1-3H3,(H,18,22)/t17-/m0/s1.
What are the key properties of 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide?
2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 410.52 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 7870003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).