N-carbamoyl-3-methyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide

C10H14F3N5O2S — CID 4876728

IUPACN-carbamoyl-3-methyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESCC(C)C(Sc1nnc(C(F)(F)F)n1C)C(=O)NC(N)=O
InChIInChI=1S/C10H14F3N5O2S/c1-4(2)5(6(19)15-8(14)20)21-9-17-16-7(18(9)3)10(11,12)13/h4-5H,1-3H3,(H3,14,15,19,20)
InChIKeyYIKWDEDBUNSBOG-UHFFFAOYSA-N
MW325.32 g/mol
LogP1.15
Rot. Bonds4

About N-carbamoyl-3-methyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide

N-carbamoyl-3-methyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide (PubChem CID 4876728) has the molecular formula C10H14F3N5O2S and a molecular weight of 325.32 g/mol. Its IUPAC name is N-carbamoyl-3-methyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide.

Molecular Properties

Compound NameN-carbamoyl-3-methyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
PubChem CID4876728
Molecular FormulaC10H14F3N5O2S
Molecular Weight325.32 g/mol
Exact Mass325.08
IUPAC NameN-carbamoyl-3-methyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESCC(C)C(Sc1nnc(C(F)(F)F)n1C)C(=O)NC(N)=O
InChIInChI=1S/C10H14F3N5O2S/c1-4(2)5(6(19)15-8(14)20)21-9-17-16-7(18(9)3)10(11,12)13/h4-5H,1-3H3,(H3,14,15,19,20)
InChIKeyYIKWDEDBUNSBOG-UHFFFAOYSA-N
XLogP1.15
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-carbamoyl-3-methyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-carbamoyl-3-methyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The IUPAC name of N-carbamoyl-3-methyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide (CID 4876728) is N-carbamoyl-3-methyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide.
What is the SMILES notation for N-carbamoyl-3-methyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The canonical SMILES for N-carbamoyl-3-methyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide is CC(C)C(Sc1nnc(C(F)(F)F)n1C)C(=O)NC(N)=O.
What is the InChIKey of N-carbamoyl-3-methyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The InChIKey is YIKWDEDBUNSBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N5O2S/c1-4(2)5(6(19)15-8(14)20)21-9-17-16-7(18(9)3)10(11,12)13/h4-5H,1-3H3,(H3,14,15,19,20).
What are the key properties of N-carbamoyl-3-methyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?
N-carbamoyl-3-methyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide has a molecular weight of 325.32 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamoyl-3-methyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide is sourced from PubChem (CID 4876728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).