(2R)-2-amino-3,3-dimethyl-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butanamide

C14H19N5OS — CID 103928924

IUPAC(2R)-2-amino-3,3-dimethyl-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butanamide
SMILESCC(C)(C)[C@@H](N)C(=O)Nc1ccc(Sc2ncn[nH]2)cc1
InChIInChI=1S/C14H19N5OS/c1-14(2,3)11(15)12(20)18-9-4-6-10(7-5-9)21-13-16-8-17-19-13/h4-8,11H,15H2,1-3H3,(H,18,20)(H,16,17,19)/t11-/m0/s1
InChIKeyUWULLZYPRTVKQA-NSHDSACASA-N
MW305.41 g/mol
LogP2.27
Rot. Bonds4

About (2R)-2-amino-3,3-dimethyl-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butanamide

(2R)-2-amino-3,3-dimethyl-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butanamide (PubChem CID 103928924) has the molecular formula C14H19N5OS and a molecular weight of 305.41 g/mol. Its IUPAC name is (2R)-2-amino-3,3-dimethyl-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butanamide.

Molecular Properties

Compound Name(2R)-2-amino-3,3-dimethyl-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butanamide
PubChem CID103928924
Molecular FormulaC14H19N5OS
Molecular Weight305.41 g/mol
Exact Mass305.13
IUPAC Name(2R)-2-amino-3,3-dimethyl-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butanamide
SMILESCC(C)(C)[C@@H](N)C(=O)Nc1ccc(Sc2ncn[nH]2)cc1
InChIInChI=1S/C14H19N5OS/c1-14(2,3)11(15)12(20)18-9-4-6-10(7-5-9)21-13-16-8-17-19-13/h4-8,11H,15H2,1-3H3,(H,18,20)(H,16,17,19)/t11-/m0/s1
InChIKeyUWULLZYPRTVKQA-NSHDSACASA-N
XLogP2.27
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3,3-dimethyl-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butanamide?
The IUPAC name of (2R)-2-amino-3,3-dimethyl-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butanamide (CID 103928924) is (2R)-2-amino-3,3-dimethyl-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butanamide.
What is the SMILES notation for (2R)-2-amino-3,3-dimethyl-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butanamide?
The canonical SMILES for (2R)-2-amino-3,3-dimethyl-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butanamide is CC(C)(C)[C@@H](N)C(=O)Nc1ccc(Sc2ncn[nH]2)cc1.
What is the InChIKey of (2R)-2-amino-3,3-dimethyl-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butanamide?
The InChIKey is UWULLZYPRTVKQA-NSHDSACASA-N. The full InChI is InChI=1S/C14H19N5OS/c1-14(2,3)11(15)12(20)18-9-4-6-10(7-5-9)21-13-16-8-17-19-13/h4-8,11H,15H2,1-3H3,(H,18,20)(H,16,17,19)/t11-/m0/s1.
What are the key properties of (2R)-2-amino-3,3-dimethyl-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butanamide?
(2R)-2-amino-3,3-dimethyl-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butanamide has a molecular weight of 305.41 g/mol, XLogP of 2.27, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3,3-dimethyl-N-[4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]butanamide is sourced from PubChem (CID 103928924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).