N-benzyl-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide

C22H23FN4OS — CID 55458357

IUPACN-benzyl-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESCCC(Sc1nnc(-c2ccccc2F)n1C1CC1)C(=O)NCc1ccccc1
InChIInChI=1S/C22H23FN4OS/c1-2-19(21(28)24-14-15-8-4-3-5-9-15)29-22-26-25-20(27(22)16-12-13-16)17-10-6-7-11-18(17)23/h3-11,16,19H,2,12-14H2,1H3,(H,24,28)
InChIKeyKSSVXYXOCIJSJF-UHFFFAOYSA-N
MW410.52 g/mol
LogP4.61
Rot. Bonds8

About N-benzyl-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide

N-benzyl-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide (PubChem CID 55458357) has the molecular formula C22H23FN4OS and a molecular weight of 410.52 g/mol. Its IUPAC name is N-benzyl-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide.

Molecular Properties

Compound NameN-benzyl-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
PubChem CID55458357
Molecular FormulaC22H23FN4OS
Molecular Weight410.52 g/mol
Exact Mass410.16
IUPAC NameN-benzyl-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESCCC(Sc1nnc(-c2ccccc2F)n1C1CC1)C(=O)NCc1ccccc1
InChIInChI=1S/C22H23FN4OS/c1-2-19(21(28)24-14-15-8-4-3-5-9-15)29-22-26-25-20(27(22)16-12-13-16)17-10-6-7-11-18(17)23/h3-11,16,19H,2,12-14H2,1H3,(H,24,28)
InChIKeyKSSVXYXOCIJSJF-UHFFFAOYSA-N
XLogP4.61
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]propanamide
CID 46620814
N-benzyl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 112803953
N-benzyl-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 51319233
4-cyclopropyl-3-(2-fluorophenyl)-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 47094853
(2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylbutanamide
CID 40811077
(2S)-1-(4-benzylpiperidin-1-yl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 41189534
(2R)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 7636657
(2R)-N-cyclopentyl-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7636800
N-benzyl-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24558421
N-benzyl-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 55458256
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-(dimethylamino)-2-phenylethyl]acetamide
CID 2119660
(2R)-N-benzyl-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8878822

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The IUPAC name of N-benzyl-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide (CID 55458357) is N-benzyl-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide.
What is the SMILES notation for N-benzyl-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The canonical SMILES for N-benzyl-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide is CCC(Sc1nnc(-c2ccccc2F)n1C1CC1)C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The InChIKey is KSSVXYXOCIJSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4OS/c1-2-19(21(28)24-14-15-8-4-3-5-9-15)29-22-26-25-20(27(22)16-12-13-16)17-10-6-7-11-18(17)23/h3-11,16,19H,2,12-14H2,1H3,(H,24,28).
What are the key properties of N-benzyl-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?
N-benzyl-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide has a molecular weight of 410.52 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide is sourced from PubChem (CID 55458357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).