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

C10H14F3N5O2S — CID 2554989

IUPAC(2R)-N-carbamoyl-3-methyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESCC(C)[C@@H](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)/t5-/m1/s1
InChIKeyYIKWDEDBUNSBOG-RXMQYKEDSA-N
MW325.32 g/mol
LogP1.15
Rot. Bonds4

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

(2R)-N-carbamoyl-3-methyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide (PubChem CID 2554989) has the molecular formula C10H14F3N5O2S and a molecular weight of 325.32 g/mol. Its IUPAC name is (2R)-N-carbamoyl-3-methyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide.

Molecular Properties

Compound Name(2R)-N-carbamoyl-3-methyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
PubChem CID2554989
Molecular FormulaC10H14F3N5O2S
Molecular Weight325.32 g/mol
Exact Mass325.08
IUPAC Name(2R)-N-carbamoyl-3-methyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESCC(C)[C@@H](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)/t5-/m1/s1
InChIKeyYIKWDEDBUNSBOG-RXMQYKEDSA-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 (2R)-N-carbamoyl-3-methyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide with MolForge

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Related Compounds

N-(methylcarbamoyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2533071
2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 2458518
N-carbamoyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 9551915
N-carbamoyl-3-methyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 4876728
N-carbamoyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3621242
N-(tert-butylcarbamoyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3886506
4-[[5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylbutanamide
CID 119047120
N-(3-methylbutylcarbamoyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2533099
(2S)-N-carbamoyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2533121
(2R)-N-carbamoyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2533123
(2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2533125
(2R)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2533126

Frequently Asked Questions

What is the IUPAC name of (2R)-N-carbamoyl-3-methyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The IUPAC name of (2R)-N-carbamoyl-3-methyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide (CID 2554989) is (2R)-N-carbamoyl-3-methyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide.
What is the SMILES notation for (2R)-N-carbamoyl-3-methyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The canonical SMILES for (2R)-N-carbamoyl-3-methyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide is CC(C)[C@@H](Sc1nnc(C(F)(F)F)n1C)C(=O)NC(N)=O.
What is the InChIKey of (2R)-N-carbamoyl-3-methyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The InChIKey is YIKWDEDBUNSBOG-RXMQYKEDSA-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)/t5-/m1/s1.
What are the key properties of (2R)-N-carbamoyl-3-methyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?
(2R)-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 (2R)-N-carbamoyl-3-methyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide is sourced from PubChem (CID 2554989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).