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

C15H18N4O4S2 — CID 3998916

IUPACN-(1,1-dioxothiolan-3-yl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2cnnc2SCC(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C15H18N4O4S2/c1-23-13-4-2-12(3-5-13)19-10-16-18-15(19)24-8-14(20)17-11-6-7-25(21,22)9-11/h2-5,10-11H,6-9H2,1H3,(H,17,20)
InChIKeyAWVXAUJXOKWQEU-UHFFFAOYSA-N
MW382.47 g/mol
LogP0.67
Rot. Bonds6

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

N-(1,1-dioxothiolan-3-yl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3998916) has the molecular formula C15H18N4O4S2 and a molecular weight of 382.47 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3998916
Molecular FormulaC15H18N4O4S2
Molecular Weight382.47 g/mol
Exact Mass382.08
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2cnnc2SCC(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C15H18N4O4S2/c1-23-13-4-2-12(3-5-13)19-10-16-18-15(19)24-8-14(20)17-11-6-7-25(21,22)9-11/h2-5,10-11H,6-9H2,1H3,(H,17,20)
InChIKeyAWVXAUJXOKWQEU-UHFFFAOYSA-N
XLogP0.67
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3998916) is N-(1,1-dioxothiolan-3-yl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-n2cnnc2SCC(=O)NC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is AWVXAUJXOKWQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4S2/c1-23-13-4-2-12(3-5-13)19-10-16-18-15(19)24-8-14(20)17-11-6-7-25(21,22)9-11/h2-5,10-11H,6-9H2,1H3,(H,17,20).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1,1-dioxothiolan-3-yl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 382.47 g/mol, XLogP of 0.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3998916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).