2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

C12H16F3N5O3S2 — CID 27697466

IUPAC2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESNn1c(SCC(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)nnc1C(F)(F)F
InChIInChI=1S/C12H16F3N5O3S2/c13-12(14,15)10-17-18-11(20(10)16)24-5-9(21)19(7-1-2-7)8-3-4-25(22,23)6-8/h7-8H,1-6,16H2/t8-/m0/s1
InChIKeyGQDCWEKQCHWCMI-QMMMGPOBSA-N
MW399.42 g/mol
LogP0.28
Rot. Bonds5

About 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 27697466) has the molecular formula C12H16F3N5O3S2 and a molecular weight of 399.42 g/mol. Its IUPAC name is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID27697466
Molecular FormulaC12H16F3N5O3S2
Molecular Weight399.42 g/mol
Exact Mass399.06
IUPAC Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESNn1c(SCC(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)nnc1C(F)(F)F
InChIInChI=1S/C12H16F3N5O3S2/c13-12(14,15)10-17-18-11(20(10)16)24-5-9(21)19(7-1-2-7)8-3-4-25(22,23)6-8/h7-8H,1-6,16H2/t8-/m0/s1
InChIKeyGQDCWEKQCHWCMI-QMMMGPOBSA-N
XLogP0.28
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide with MolForge

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Related Compounds

2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 3620700
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)acetamide
CID 25161715
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 16286234
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 16274026
N-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 24978737
N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4826907
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2533108
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6600136
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7845475
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7845476
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7845482
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7845483

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (CID 27697466) is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is Nn1c(SCC(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)nnc1C(F)(F)F.
What is the InChIKey of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is GQDCWEKQCHWCMI-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16F3N5O3S2/c13-12(14,15)10-17-18-11(20(10)16)24-5-9(21)19(7-1-2-7)8-3-4-25(22,23)6-8/h7-8H,1-6,16H2/t8-/m0/s1.
What are the key properties of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 399.42 g/mol, XLogP of 0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 27697466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).