N-[4-[2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide

C27H25FN4O2S — CID 2460195

IUPACN-[4-[2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccccc3F)n2CCc2ccccc2)cc1
InChIInChI=1S/C27H25FN4O2S/c1-2-25(34)29-21-14-12-20(13-15-21)24(33)18-35-27-31-30-26(22-10-6-7-11-23(22)28)32(27)17-16-19-8-4-3-5-9-19/h3-15H,2,16-18H2,1H3,(H,29,34)
InChIKeySIWXQKKAWLHUIP-UHFFFAOYSA-N
MW488.59 g/mol
LogP5.65
Rot. Bonds10

About N-[4-[2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide

N-[4-[2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide (PubChem CID 2460195) has the molecular formula C27H25FN4O2S and a molecular weight of 488.59 g/mol. Its IUPAC name is N-[4-[2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide
PubChem CID2460195
Molecular FormulaC27H25FN4O2S
Molecular Weight488.59 g/mol
Exact Mass488.17
IUPAC NameN-[4-[2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccccc3F)n2CCc2ccccc2)cc1
InChIInChI=1S/C27H25FN4O2S/c1-2-25(34)29-21-14-12-20(13-15-21)24(33)18-35-27-31-30-26(22-10-6-7-11-23(22)28)32(27)17-16-19-8-4-3-5-9-19/h3-15H,2,16-18H2,1H3,(H,29,34)
InChIKeySIWXQKKAWLHUIP-UHFFFAOYSA-N
XLogP5.65
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide?
The IUPAC name of N-[4-[2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide (CID 2460195) is N-[4-[2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide.
What is the SMILES notation for N-[4-[2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide?
The canonical SMILES for N-[4-[2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide is CCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccccc3F)n2CCc2ccccc2)cc1.
What is the InChIKey of N-[4-[2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide?
The InChIKey is SIWXQKKAWLHUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O2S/c1-2-25(34)29-21-14-12-20(13-15-21)24(33)18-35-27-31-30-26(22-10-6-7-11-23(22)28)32(27)17-16-19-8-4-3-5-9-19/h3-15H,2,16-18H2,1H3,(H,29,34).
What are the key properties of N-[4-[2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide?
N-[4-[2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide has a molecular weight of 488.59 g/mol, XLogP of 5.65, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide is sourced from PubChem (CID 2460195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).