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

C22H21FN4O2S — CID 2448744

IUPACN-[4-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)cc1
InChIInChI=1S/C22H21FN4O2S/c1-2-20(29)24-15-9-7-14(8-10-15)19(28)13-30-22-26-25-21(27(22)16-11-12-16)17-5-3-4-6-18(17)23/h3-10,16H,2,11-13H2,1H3,(H,24,29)
InChIKeyYEBIGPRMOLUTMI-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.74
Rot. Bonds8

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

N-[4-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide (PubChem CID 2448744) has the molecular formula C22H21FN4O2S and a molecular weight of 424.50 g/mol. Its IUPAC name is N-[4-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide
PubChem CID2448744
Molecular FormulaC22H21FN4O2S
Molecular Weight424.50 g/mol
Exact Mass424.14
IUPAC NameN-[4-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)cc1
InChIInChI=1S/C22H21FN4O2S/c1-2-20(29)24-15-9-7-14(8-10-15)19(28)13-30-22-26-25-21(27(22)16-11-12-16)17-5-3-4-6-18(17)23/h3-10,16H,2,11-13H2,1H3,(H,24,29)
InChIKeyYEBIGPRMOLUTMI-UHFFFAOYSA-N
XLogP4.74
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide with MolForge

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Related Compounds

N-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]benzamide
CID 944986
N-(4-acetylphenyl)-2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1735845
N-(4-Acetyl-phenyl)-2-(5-cyclopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 3215008
4-[[2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 7664767
N-(4-acetylphenyl)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 16314045
2-Fluoro-N-{4-[2-(4-methyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-phenyl}-benzamide
CID 1439383
N-(2,4-difluorophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide
CID 118540883
4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
CID 141752602
2-[5-(2-Amino-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-1-(4-fluoro-phenyl)-ethanone
CID 650994
N-{4-[2-(5-Benzotriazol-1-ylmethyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetyl]-phenyl}-acetamide
CID 653908
Methyl 2-[[4-methyl-5-[3-[(4-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 660385
{[4-methyl-5-(3-{[(2-methylphenyl)carbonyl]amino}phenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
CID 660543

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide?
The IUPAC name of N-[4-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide (CID 2448744) is N-[4-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide.
What is the SMILES notation for N-[4-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide?
The canonical SMILES for N-[4-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide is CCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)cc1.
What is the InChIKey of N-[4-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide?
The InChIKey is YEBIGPRMOLUTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2S/c1-2-20(29)24-15-9-7-14(8-10-15)19(28)13-30-22-26-25-21(27(22)16-11-12-16)17-5-3-4-6-18(17)23/h3-10,16H,2,11-13H2,1H3,(H,24,29).
What are the key properties of N-[4-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide?
N-[4-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide has a molecular weight of 424.50 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide is sourced from PubChem (CID 2448744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).