(2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide

C20H20FN5OS — CID 40797370

IUPAC(2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide
SMILESNn1c(Cc2ccccc2F)nnc1S[C@H](C(=O)NC1CC1)c1ccccc1
InChIInChI=1S/C20H20FN5OS/c21-16-9-5-4-8-14(16)12-17-24-25-20(26(17)22)28-18(13-6-2-1-3-7-13)19(27)23-15-10-11-15/h1-9,15,18H,10-12,22H2,(H,23,27)/t18-/m0/s1
InChIKeyYWADVFICJMWMNM-SFHVURJKSA-N
MW397.48 g/mol
LogP2.83
Rot. Bonds7

About (2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide

(2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide (PubChem CID 40797370) has the molecular formula C20H20FN5OS and a molecular weight of 397.48 g/mol. Its IUPAC name is (2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide
PubChem CID40797370
Molecular FormulaC20H20FN5OS
Molecular Weight397.48 g/mol
Exact Mass397.14
IUPAC Name(2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide
SMILESNn1c(Cc2ccccc2F)nnc1S[C@H](C(=O)NC1CC1)c1ccccc1
InChIInChI=1S/C20H20FN5OS/c21-16-9-5-4-8-14(16)12-17-24-25-20(26(17)22)28-18(13-6-2-1-3-7-13)19(27)23-15-10-11-15/h1-9,15,18H,10-12,22H2,(H,23,27)/t18-/m0/s1
InChIKeyYWADVFICJMWMNM-SFHVURJKSA-N
XLogP2.83
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide with MolForge

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Related Compounds

(2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide
CID 2647216
(2R)-2-[[4-amino-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide
CID 8600886
2-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide
CID 46827086
2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 28830599
(2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylbutanamide
CID 40811077
2-(1-benzyltetrazol-5-yl)sulfanyl-N-cyclopropyl-2-phenylacetamide
CID 46640476
(2R)-N-cyclopropyl-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 27697174
(2R)-N-cyclopropyl-2-phenyl-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 92536705
(2R)-2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide
CID 41168955
N-cycloheptyl-2-(1-methyltetrazol-5-yl)sulfanyl-2-phenylacetamide
CID 132897669
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-(4-fluorophenyl)acetamide
CID 16594057
(2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 2674370

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide?
The IUPAC name of (2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide (CID 40797370) is (2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide.
What is the SMILES notation for (2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide?
The canonical SMILES for (2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide is Nn1c(Cc2ccccc2F)nnc1S[C@H](C(=O)NC1CC1)c1ccccc1.
What is the InChIKey of (2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide?
The InChIKey is YWADVFICJMWMNM-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20FN5OS/c21-16-9-5-4-8-14(16)12-17-24-25-20(26(17)22)28-18(13-6-2-1-3-7-13)19(27)23-15-10-11-15/h1-9,15,18H,10-12,22H2,(H,23,27)/t18-/m0/s1.
What are the key properties of (2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide?
(2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide has a molecular weight of 397.48 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide is sourced from PubChem (CID 40797370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).