N-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide

C14H24N4O3S2 — CID 24978737

IUPACN-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCCC(C)N(C(=O)CSc1nnc(C)n1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H24N4O3S2/c1-5-10(2)18(12-6-7-23(20,21)9-12)13(19)8-22-14-16-15-11(3)17(14)4/h10,12H,5-9H2,1-4H3
InChIKeyVCNAXPMEPHZAPH-UHFFFAOYSA-N
MW360.51 g/mol
LogP1.03
Rot. Bonds6

About N-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide

N-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 24978737) has the molecular formula C14H24N4O3S2 and a molecular weight of 360.51 g/mol. Its IUPAC name is N-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID24978737
Molecular FormulaC14H24N4O3S2
Molecular Weight360.51 g/mol
Exact Mass360.13
IUPAC NameN-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCCC(C)N(C(=O)CSc1nnc(C)n1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H24N4O3S2/c1-5-10(2)18(12-6-7-23(20,21)9-12)13(19)8-22-14-16-15-11(3)17(14)4/h10,12H,5-9H2,1-4H3
InChIKeyVCNAXPMEPHZAPH-UHFFFAOYSA-N
XLogP1.03
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.51
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of N-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide (CID 24978737) is N-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for N-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for N-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide is CCC(C)N(C(=O)CSc1nnc(C)n1C)C1CCS(=O)(=O)C1.
What is the InChIKey of N-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is VCNAXPMEPHZAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O3S2/c1-5-10(2)18(12-6-7-23(20,21)9-12)13(19)8-22-14-16-15-11(3)17(14)4/h10,12H,5-9H2,1-4H3.
What are the key properties of N-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
N-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 360.51 g/mol, XLogP of 1.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 24978737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).