[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium

C18H17ClF2N5O+ — CID 9376171

IUPAC[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium
SMILESC[C@@H]([NH2+]CC(=O)Nc1cc(Cl)ccc1-n1cncn1)c1ccc(F)c(F)c1
InChIInChI=1S/C18H16ClF2N5O/c1-11(12-2-4-14(20)15(21)6-12)23-8-18(27)25-16-7-13(19)3-5-17(16)26-10-22-9-24-26/h2-7,9-11,23H,8H2,1H3,(H,25,27)/p+1/t11-/m1/s1
InChIKeyFFAUMPOOELXDPG-LLVKDONJSA-O
MW392.82 g/mol
LogP2.46
Rot. Bonds6

About [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium

[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium (PubChem CID 9376171) has the molecular formula C18H17ClF2N5O+ and a molecular weight of 392.82 g/mol. Its IUPAC name is [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium.

Molecular Properties

Compound Name[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium
PubChem CID9376171
Molecular FormulaC18H17ClF2N5O+
Molecular Weight392.82 g/mol
Exact Mass392.11
IUPAC Name[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium
SMILESC[C@@H]([NH2+]CC(=O)Nc1cc(Cl)ccc1-n1cncn1)c1ccc(F)c(F)c1
InChIInChI=1S/C18H16ClF2N5O/c1-11(12-2-4-14(20)15(21)6-12)23-8-18(27)25-16-7-13(19)3-5-17(16)26-10-22-9-24-26/h2-7,9-11,23H,8H2,1H3,(H,25,27)/p+1/t11-/m1/s1
InChIKeyFFAUMPOOELXDPG-LLVKDONJSA-O
XLogP2.46
TPSA76.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.82
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]acetamide
CID 9376172
[(1R)-1-(2-chlorophenyl)ethyl]-[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]azanium
CID 9306640
[2-(2,5-dichloroanilino)-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9376397
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 7964673
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 41421726
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7969145
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(ethylamino)butanamide
CID 62838457
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2-fluorophenyl)acetamide
CID 18084476
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[(4-fluorophenyl)-phenylmethyl]amino]acetamide
CID 60537022
2-bromo-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]butanamide
CID 62855749
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium
CID 9336001
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2,5-difluoroanilino)acetamide
CID 42069734

Frequently Asked Questions

What is the IUPAC name of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium?
The IUPAC name of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium (CID 9376171) is [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium.
What is the SMILES notation for [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium?
The canonical SMILES for [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium is C[C@@H]([NH2+]CC(=O)Nc1cc(Cl)ccc1-n1cncn1)c1ccc(F)c(F)c1.
What is the InChIKey of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium?
The InChIKey is FFAUMPOOELXDPG-LLVKDONJSA-O. The full InChI is InChI=1S/C18H16ClF2N5O/c1-11(12-2-4-14(20)15(21)6-12)23-8-18(27)25-16-7-13(19)3-5-17(16)26-10-22-9-24-26/h2-7,9-11,23H,8H2,1H3,(H,25,27)/p+1/t11-/m1/s1.
What are the key properties of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium?
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium has a molecular weight of 392.82 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium is sourced from PubChem (CID 9376171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).