N-[(2-chlorophenyl)methyl]-2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H19ClFN5OS — CID 4128403

IUPACN-[(2-chlorophenyl)methyl]-2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(F)cc1)NCc1ccccc1Cl
InChIInChI=1S/C25H19ClFN5OS/c26-21-7-3-1-5-16(21)13-29-23(33)15-34-25-31-30-24(32(25)18-11-9-17(27)10-12-18)20-14-28-22-8-4-2-6-19(20)22/h1-12,14,28H,13,15H2,(H,29,33)
InChIKeyYVJWNTYAKJYOIM-UHFFFAOYSA-N
MW491.98 g/mol
LogP5.62
Rot. Bonds7

About N-[(2-chlorophenyl)methyl]-2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(2-chlorophenyl)methyl]-2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4128403) has the molecular formula C25H19ClFN5OS and a molecular weight of 491.98 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID4128403
Molecular FormulaC25H19ClFN5OS
Molecular Weight491.98 g/mol
Exact Mass491.10
IUPAC NameN-[(2-chlorophenyl)methyl]-2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(F)cc1)NCc1ccccc1Cl
InChIInChI=1S/C25H19ClFN5OS/c26-21-7-3-1-5-16(21)13-29-23(33)15-34-25-31-30-24(32(25)18-11-9-17(27)10-12-18)20-14-28-22-8-4-2-6-19(20)22/h1-12,14,28H,13,15H2,(H,29,33)
InChIKeyYVJWNTYAKJYOIM-UHFFFAOYSA-N
XLogP5.62
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.98
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4128403) is N-[(2-chlorophenyl)methyl]-2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(F)cc1)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is YVJWNTYAKJYOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN5OS/c26-21-7-3-1-5-16(21)13-29-23(33)15-34-25-31-30-24(32(25)18-11-9-17(27)10-12-18)20-14-28-22-8-4-2-6-19(20)22/h1-12,14,28H,13,15H2,(H,29,33).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(2-chlorophenyl)methyl]-2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 491.98 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4128403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).