2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide

C19H17ClF2N4O3S — CID 55420526

IUPAC2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide
SMILESCC(Sc1n[nH]c(COc2ccc(Cl)cc2)n1)C(=O)Nc1ccccc1OC(F)F
InChIInChI=1S/C19H17ClF2N4O3S/c1-11(17(27)23-14-4-2-3-5-15(14)29-18(21)22)30-19-24-16(25-26-19)10-28-13-8-6-12(20)7-9-13/h2-9,11,18H,10H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyROQZUQBKZDMAHR-UHFFFAOYSA-N
MW454.89 g/mol
LogP4.76
Rot. Bonds9

About 2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide

2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide (PubChem CID 55420526) has the molecular formula C19H17ClF2N4O3S and a molecular weight of 454.89 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide.

Molecular Properties

Compound Name2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide
PubChem CID55420526
Molecular FormulaC19H17ClF2N4O3S
Molecular Weight454.89 g/mol
Exact Mass454.07
IUPAC Name2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide
SMILESCC(Sc1n[nH]c(COc2ccc(Cl)cc2)n1)C(=O)Nc1ccccc1OC(F)F
InChIInChI=1S/C19H17ClF2N4O3S/c1-11(17(27)23-14-4-2-3-5-15(14)29-18(21)22)30-19-24-16(25-26-19)10-28-13-8-6-12(20)7-9-13/h2-9,11,18H,10H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyROQZUQBKZDMAHR-UHFFFAOYSA-N
XLogP4.76
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.89
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 55328248
2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]propanamide
CID 55420474
(2R)-2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 30970931
2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 30388859
N-(4-phenylmethoxyphenyl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24591648
N-[2-(difluoromethoxy)phenyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylpropanamide
CID 24519891
4-[[(2R)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]benzamide
CID 8634881
(2S)-N-(4-ethoxyphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42121877
(2R)-N-(2,4-difluorophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42121929
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide
CID 24584510
(2S)-2-[[5-(anilinomethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide
CID 1115029
(2R)-N-cyclopropyl-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8634877

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide?
The IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide (CID 55420526) is 2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide.
What is the SMILES notation for 2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide?
The canonical SMILES for 2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide is CC(Sc1n[nH]c(COc2ccc(Cl)cc2)n1)C(=O)Nc1ccccc1OC(F)F.
What is the InChIKey of 2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide?
The InChIKey is ROQZUQBKZDMAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF2N4O3S/c1-11(17(27)23-14-4-2-3-5-15(14)29-18(21)22)30-19-24-16(25-26-19)10-28-13-8-6-12(20)7-9-13/h2-9,11,18H,10H2,1H3,(H,23,27)(H,24,25,26).
What are the key properties of 2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide?
2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide has a molecular weight of 454.89 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide is sourced from PubChem (CID 55420526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).