2-[[3-[[4-[5-[4-[(2-fluorophenoxy)methyl]phenyl]-1H-1,2,4-triazol-3-yl]phenyl]carbamoyl]phenyl]methylamino]ethanesulfinic acid

C31H28FN5O4S — CID 169121962

IUPAC2-[[3-[[4-[5-[4-[(2-fluorophenoxy)methyl]phenyl]-1H-1,2,4-triazol-3-yl]phenyl]carbamoyl]phenyl]methylamino]ethanesulfinic acid
SMILESO=C(Nc1ccc(-c2n[nH]c(-c3ccc(COc4ccccc4F)cc3)n2)cc1)c1cccc(CNCCS(=O)O)c1
InChIInChI=1S/C31H28FN5O4S/c32-27-6-1-2-7-28(27)41-20-21-8-10-23(11-9-21)29-35-30(37-36-29)24-12-14-26(15-13-24)34-31(38)25-5-3-4-22(18-25)19-33-16-17-42(39)40/h1-15,18,33H,16-17,19-20H2,(H,34,38)(H,39,40)(H,35,36,37)
InChIKeyYFXVLURWYBMTDV-UHFFFAOYSA-N
MW585.66 g/mol
LogP5.42
Rot. Bonds12

About 2-[[3-[[4-[5-[4-[(2-fluorophenoxy)methyl]phenyl]-1H-1,2,4-triazol-3-yl]phenyl]carbamoyl]phenyl]methylamino]ethanesulfinic acid

2-[[3-[[4-[5-[4-[(2-fluorophenoxy)methyl]phenyl]-1H-1,2,4-triazol-3-yl]phenyl]carbamoyl]phenyl]methylamino]ethanesulfinic acid (PubChem CID 169121962) has the molecular formula C31H28FN5O4S and a molecular weight of 585.66 g/mol. Its IUPAC name is 2-[[3-[[4-[5-[4-[(2-fluorophenoxy)methyl]phenyl]-1H-1,2,4-triazol-3-yl]phenyl]carbamoyl]phenyl]methylamino]ethanesulfinic acid.

Molecular Properties

Compound Name2-[[3-[[4-[5-[4-[(2-fluorophenoxy)methyl]phenyl]-1H-1,2,4-triazol-3-yl]phenyl]carbamoyl]phenyl]methylamino]ethanesulfinic acid
PubChem CID169121962
Molecular FormulaC31H28FN5O4S
Molecular Weight585.66 g/mol
Exact Mass585.18
IUPAC Name2-[[3-[[4-[5-[4-[(2-fluorophenoxy)methyl]phenyl]-1H-1,2,4-triazol-3-yl]phenyl]carbamoyl]phenyl]methylamino]ethanesulfinic acid
SMILESO=C(Nc1ccc(-c2n[nH]c(-c3ccc(COc4ccccc4F)cc3)n2)cc1)c1cccc(CNCCS(=O)O)c1
InChIInChI=1S/C31H28FN5O4S/c32-27-6-1-2-7-28(27)41-20-21-8-10-23(11-9-21)29-35-30(37-36-29)24-12-14-26(15-13-24)34-31(38)25-5-3-4-22(18-25)19-33-16-17-42(39)40/h1-15,18,33H,16-17,19-20H2,(H,34,38)(H,39,40)(H,35,36,37)
InChIKeyYFXVLURWYBMTDV-UHFFFAOYSA-N
XLogP5.42
TPSA129.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.66
LogP ≤ 55.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-[[3-[[4-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]phenyl]carbamoyl]phenyl]methylamino]ethanesulfinate
CID 170082885
2-[[3-[[4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]phenyl]methylamino]ethanesulfinic acid
CID 170082956
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]benzamide
CID 167946728
3-(methanesulfonamido)-4-methyl-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]benzamide
CID 166231057
N-[4-[[(2Z)-2-[[4-[(2-fluorophenoxy)methyl]phenyl]-(methylideneamino)methylidene]hydrazinyl]methyl]phenyl]-3-(thiomorpholin-4-ylmethyl)benzamide
CID 169122005
2-(2-fluorophenoxy)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]acetamide
CID 55990529
N-[3-[[[2-(2-fluorophenoxy)acetyl]amino]methyl]phenyl]pyridine-4-carboxamide
CID 55903588
N-(4-fluorophenyl)-3-[(5E)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126114247
N-[4-[5-[2-[(3,4-difluorophenyl)methylamino]-2-oxoethyl]-1H-1,2,4-triazol-3-yl]phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
CID 154851819
N-(4-benzoylphenyl)-3-methoxy-4-phenylmethoxybenzamide
CID 139779423
N-[4-(2-amino-2-oxoethyl)phenyl]-3-[(4-fluorophenyl)methoxy]benzamide
CID 31857522
N-[4-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]phenyl]-1,3-thiazole-4-carboxamide
CID 90149414

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[4-[5-[4-[(2-fluorophenoxy)methyl]phenyl]-1H-1,2,4-triazol-3-yl]phenyl]carbamoyl]phenyl]methylamino]ethanesulfinic acid?
The IUPAC name of 2-[[3-[[4-[5-[4-[(2-fluorophenoxy)methyl]phenyl]-1H-1,2,4-triazol-3-yl]phenyl]carbamoyl]phenyl]methylamino]ethanesulfinic acid (CID 169121962) is 2-[[3-[[4-[5-[4-[(2-fluorophenoxy)methyl]phenyl]-1H-1,2,4-triazol-3-yl]phenyl]carbamoyl]phenyl]methylamino]ethanesulfinic acid.
What is the SMILES notation for 2-[[3-[[4-[5-[4-[(2-fluorophenoxy)methyl]phenyl]-1H-1,2,4-triazol-3-yl]phenyl]carbamoyl]phenyl]methylamino]ethanesulfinic acid?
The canonical SMILES for 2-[[3-[[4-[5-[4-[(2-fluorophenoxy)methyl]phenyl]-1H-1,2,4-triazol-3-yl]phenyl]carbamoyl]phenyl]methylamino]ethanesulfinic acid is O=C(Nc1ccc(-c2n[nH]c(-c3ccc(COc4ccccc4F)cc3)n2)cc1)c1cccc(CNCCS(=O)O)c1.
What is the InChIKey of 2-[[3-[[4-[5-[4-[(2-fluorophenoxy)methyl]phenyl]-1H-1,2,4-triazol-3-yl]phenyl]carbamoyl]phenyl]methylamino]ethanesulfinic acid?
The InChIKey is YFXVLURWYBMTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN5O4S/c32-27-6-1-2-7-28(27)41-20-21-8-10-23(11-9-21)29-35-30(37-36-29)24-12-14-26(15-13-24)34-31(38)25-5-3-4-22(18-25)19-33-16-17-42(39)40/h1-15,18,33H,16-17,19-20H2,(H,34,38)(H,39,40)(H,35,36,37).
What are the key properties of 2-[[3-[[4-[5-[4-[(2-fluorophenoxy)methyl]phenyl]-1H-1,2,4-triazol-3-yl]phenyl]carbamoyl]phenyl]methylamino]ethanesulfinic acid?
2-[[3-[[4-[5-[4-[(2-fluorophenoxy)methyl]phenyl]-1H-1,2,4-triazol-3-yl]phenyl]carbamoyl]phenyl]methylamino]ethanesulfinic acid has a molecular weight of 585.66 g/mol, XLogP of 5.42, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[4-[5-[4-[(2-fluorophenoxy)methyl]phenyl]-1H-1,2,4-triazol-3-yl]phenyl]carbamoyl]phenyl]methylamino]ethanesulfinic acid is sourced from PubChem (CID 169121962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).