(2R)-2-(1,2,4-triazol-1-yl)-N-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]propanamide

C12H14F3N5OS — CID 95906679

IUPAC(2R)-2-(1,2,4-triazol-1-yl)-N-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]propanamide
SMILESCC[C@H](NC(=O)[C@@H](C)n1cncn1)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C12H14F3N5OS/c1-3-8(11-19-9(4-22-11)12(13,14)15)18-10(21)7(2)20-6-16-5-17-20/h4-8H,3H2,1-2H3,(H,18,21)/t7-,8+/m1/s1
InChIKeyCQMQJTVBAIDNGS-SFYZADRCSA-N
MW333.34 g/mol
LogP2.58
Rot. Bonds5

About (2R)-2-(1,2,4-triazol-1-yl)-N-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]propanamide

(2R)-2-(1,2,4-triazol-1-yl)-N-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]propanamide (PubChem CID 95906679) has the molecular formula C12H14F3N5OS and a molecular weight of 333.34 g/mol. Its IUPAC name is (2R)-2-(1,2,4-triazol-1-yl)-N-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(1,2,4-triazol-1-yl)-N-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]propanamide
PubChem CID95906679
Molecular FormulaC12H14F3N5OS
Molecular Weight333.34 g/mol
Exact Mass333.09
IUPAC Name(2R)-2-(1,2,4-triazol-1-yl)-N-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]propanamide
SMILESCC[C@H](NC(=O)[C@@H](C)n1cncn1)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C12H14F3N5OS/c1-3-8(11-19-9(4-22-11)12(13,14)15)18-10(21)7(2)20-6-16-5-17-20/h4-8H,3H2,1-2H3,(H,18,21)/t7-,8+/m1/s1
InChIKeyCQMQJTVBAIDNGS-SFYZADRCSA-N
XLogP2.58
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,2,4-triazol-1-yl)-N-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]propanamide?
The IUPAC name of (2R)-2-(1,2,4-triazol-1-yl)-N-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]propanamide (CID 95906679) is (2R)-2-(1,2,4-triazol-1-yl)-N-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]propanamide.
What is the SMILES notation for (2R)-2-(1,2,4-triazol-1-yl)-N-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]propanamide?
The canonical SMILES for (2R)-2-(1,2,4-triazol-1-yl)-N-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]propanamide is CC[C@H](NC(=O)[C@@H](C)n1cncn1)c1nc(C(F)(F)F)cs1.
What is the InChIKey of (2R)-2-(1,2,4-triazol-1-yl)-N-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]propanamide?
The InChIKey is CQMQJTVBAIDNGS-SFYZADRCSA-N. The full InChI is InChI=1S/C12H14F3N5OS/c1-3-8(11-19-9(4-22-11)12(13,14)15)18-10(21)7(2)20-6-16-5-17-20/h4-8H,3H2,1-2H3,(H,18,21)/t7-,8+/m1/s1.
What are the key properties of (2R)-2-(1,2,4-triazol-1-yl)-N-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]propanamide?
(2R)-2-(1,2,4-triazol-1-yl)-N-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]propanamide has a molecular weight of 333.34 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,2,4-triazol-1-yl)-N-[(1S)-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]propanamide is sourced from PubChem (CID 95906679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).