(2R)-2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylpropanamide

C25H23F2N5O2S — CID 41259170

IUPAC(2R)-2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylpropanamide
SMILESC[C@@H](Sc1nnc(-c2ccc(OC(F)F)cc2)n1N)C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H23F2N5O2S/c1-16(23(33)29-21(17-8-4-2-5-9-17)18-10-6-3-7-11-18)35-25-31-30-22(32(25)28)19-12-14-20(15-13-19)34-24(26)27/h2-16,21,24H,28H2,1H3,(H,29,33)/t16-/m1/s1
InChIKeyWFEITEDPLJYEMT-MRXNPFEDSA-N
MW495.56 g/mol
LogP4.65
Rot. Bonds9

About (2R)-2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylpropanamide

(2R)-2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylpropanamide (PubChem CID 41259170) has the molecular formula C25H23F2N5O2S and a molecular weight of 495.56 g/mol. Its IUPAC name is (2R)-2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylpropanamide
PubChem CID41259170
Molecular FormulaC25H23F2N5O2S
Molecular Weight495.56 g/mol
Exact Mass495.15
IUPAC Name(2R)-2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylpropanamide
SMILESC[C@@H](Sc1nnc(-c2ccc(OC(F)F)cc2)n1N)C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H23F2N5O2S/c1-16(23(33)29-21(17-8-4-2-5-9-17)18-10-6-3-7-11-18)35-25-31-30-22(32(25)28)19-12-14-20(15-13-19)34-24(26)27/h2-16,21,24H,28H2,1H3,(H,29,33)/t16-/m1/s1
InChIKeyWFEITEDPLJYEMT-MRXNPFEDSA-N
XLogP4.65
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylpropanamide with MolForge

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Related Compounds

(2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzhydrylpropanamide
CID 9272970
(2S)-2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide
CID 26168603
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide
CID 55421037
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide
CID 46621445
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 18292665
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]propanamide
CID 46530001
(2S)-2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 41091624
(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylpropanamide
CID 1286227
(2S)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 7879523
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 18278487
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 2650822
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-nitrophenyl)propanamide
CID 42974389

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylpropanamide?
The IUPAC name of (2R)-2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylpropanamide (CID 41259170) is (2R)-2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylpropanamide.
What is the SMILES notation for (2R)-2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylpropanamide?
The canonical SMILES for (2R)-2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylpropanamide is C[C@@H](Sc1nnc(-c2ccc(OC(F)F)cc2)n1N)C(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of (2R)-2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylpropanamide?
The InChIKey is WFEITEDPLJYEMT-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H23F2N5O2S/c1-16(23(33)29-21(17-8-4-2-5-9-17)18-10-6-3-7-11-18)35-25-31-30-22(32(25)28)19-12-14-20(15-13-19)34-24(26)27/h2-16,21,24H,28H2,1H3,(H,29,33)/t16-/m1/s1.
What are the key properties of (2R)-2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylpropanamide?
(2R)-2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylpropanamide has a molecular weight of 495.56 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylpropanamide is sourced from PubChem (CID 41259170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).