2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide

C21H30N4O3S2 — CID 55424660

IUPAC2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
SMILESCC(C)C1=CC=C(C=C1)CCNC(=O)CSC2=NN=C(N2C)CC3CCS(=O)(=O)C3
InChIInChI=1S/C21H30N4O3S2/c1-15(2)18-6-4-16(5-7-18)8-10-22-20(26)13-29-21-24-23-19(25(21)3)12-17-9-11-30(27,28)14-17/h4-7,15,17H,8-14H2,1-3H3,(H,22,26)
InChIKeyTUZDCBJWMHJKSK-UHFFFAOYSA-N
MW450.60 g/mol
LogP2.80
Rot. Bonds9

About 2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide

2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide (PubChem CID 55424660) has the molecular formula C21H30N4O3S2 and a molecular weight of 450.60 g/mol. Its IUPAC name is 2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
PubChem CID55424660
Molecular FormulaC21H30N4O3S2
Molecular Weight450.60 g/mol
Exact Mass450.18
IUPAC Name2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
SMILESCC(C)C1=CC=C(C=C1)CCNC(=O)CSC2=NN=C(N2C)CC3CCS(=O)(=O)C3
InChIInChI=1S/C21H30N4O3S2/c1-15(2)18-6-4-16(5-7-18)8-10-22-20(26)13-29-21-24-23-19(25(21)3)12-17-9-11-30(27,28)14-17/h4-7,15,17H,8-14H2,1-3H3,(H,22,26)
InChIKeyTUZDCBJWMHJKSK-UHFFFAOYSA-N
XLogP2.80
TPSA128.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity660

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.60
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide?
The IUPAC name of 2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide (CID 55424660) is 2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide is CC(C)C1=CC=C(C=C1)CCNC(=O)CSC2=NN=C(N2C)CC3CCS(=O)(=O)C3.
What is the InChIKey of 2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide?
The InChIKey is TUZDCBJWMHJKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S2/c1-15(2)18-6-4-16(5-7-18)8-10-22-20(26)13-29-21-24-23-19(25(21)3)12-17-9-11-30(27,28)14-17/h4-7,15,17H,8-14H2,1-3H3,(H,22,26).
What are the key properties of 2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide?
2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide has a molecular weight of 450.60 g/mol, XLogP of 2.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide is sourced from PubChem (CID 55424660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).