3-[3-[bis(4-fluorophenyl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide

C21H20F2N4OS — CID 134038574

IUPAC3-[3-[bis(4-fluorophenyl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide
SMILESNC(=O)CCn1c(SC(c2ccc(F)cc2)c2ccc(F)cc2)nnc1C1CC1
InChIInChI=1S/C21H20F2N4OS/c22-16-7-3-13(4-8-16)19(14-5-9-17(23)10-6-14)29-21-26-25-20(15-1-2-15)27(21)12-11-18(24)28/h3-10,15,19H,1-2,11-12H2,(H2,24,28)
InChIKeyHWICWJKBJQQNGF-UHFFFAOYSA-N
MW414.48 g/mol
LogP4.19
Rot. Bonds8

About 3-[3-[bis(4-fluorophenyl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide

3-[3-[bis(4-fluorophenyl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide (PubChem CID 134038574) has the molecular formula C21H20F2N4OS and a molecular weight of 414.48 g/mol. Its IUPAC name is 3-[3-[bis(4-fluorophenyl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound Name3-[3-[bis(4-fluorophenyl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide
PubChem CID134038574
Molecular FormulaC21H20F2N4OS
Molecular Weight414.48 g/mol
Exact Mass414.13
IUPAC Name3-[3-[bis(4-fluorophenyl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide
SMILESNC(=O)CCn1c(SC(c2ccc(F)cc2)c2ccc(F)cc2)nnc1C1CC1
InChIInChI=1S/C21H20F2N4OS/c22-16-7-3-13(4-8-16)19(14-5-9-17(23)10-6-14)29-21-26-25-20(15-1-2-15)27(21)12-11-18(24)28/h3-10,15,19H,1-2,11-12H2,(H2,24,28)
InChIKeyHWICWJKBJQQNGF-UHFFFAOYSA-N
XLogP4.19
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-cyclopropyl-5-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 31039566
3-[3-cyclopropyl-5-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 24649405
3-[3-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide
CID 47068580
3-[3-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide
CID 31042019
3-[3-cyclopropyl-5-(2-propan-2-yloxyethylsulfanyl)-1,2,4-triazol-4-yl]propanamide
CID 24649397
3-[3-[(4-tert-butylphenyl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide
CID 31040236
3-[3-cyclopropyl-5-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 31041641
3-[3-cyclopropyl-5-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 24649394
3-[3-cyclopropyl-5-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 46510944
3-[3-cyclopropyl-5-[2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 55541806
4-[2-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-phenylpiperazine-1-carboxamide
CID 24621264
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)ethanone
CID 855130

Frequently Asked Questions

What is the IUPAC name of 3-[3-[bis(4-fluorophenyl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of 3-[3-[bis(4-fluorophenyl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide (CID 134038574) is 3-[3-[bis(4-fluorophenyl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for 3-[3-[bis(4-fluorophenyl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for 3-[3-[bis(4-fluorophenyl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide is NC(=O)CCn1c(SC(c2ccc(F)cc2)c2ccc(F)cc2)nnc1C1CC1.
What is the InChIKey of 3-[3-[bis(4-fluorophenyl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide?
The InChIKey is HWICWJKBJQQNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4OS/c22-16-7-3-13(4-8-16)19(14-5-9-17(23)10-6-14)29-21-26-25-20(15-1-2-15)27(21)12-11-18(24)28/h3-10,15,19H,1-2,11-12H2,(H2,24,28).
What are the key properties of 3-[3-[bis(4-fluorophenyl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide?
3-[3-[bis(4-fluorophenyl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide has a molecular weight of 414.48 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[bis(4-fluorophenyl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 134038574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).