N-cyclopropyl-2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C15H17FN4O2S — CID 6468406

IUPACN-cyclopropyl-2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(COc2ccc(F)cc2)nnc1SCC(=O)NC1CC1
InChIInChI=1S/C15H17FN4O2S/c1-20-13(8-22-12-6-2-10(16)3-7-12)18-19-15(20)23-9-14(21)17-11-4-5-11/h2-3,6-7,11H,4-5,8-9H2,1H3,(H,17,21)
InChIKeyCVABMGLFPINVTM-UHFFFAOYSA-N
MW336.39 g/mol
LogP1.90
Rot. Bonds7

About N-cyclopropyl-2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-cyclopropyl-2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 6468406) has the molecular formula C15H17FN4O2S and a molecular weight of 336.39 g/mol. Its IUPAC name is N-cyclopropyl-2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID6468406
Molecular FormulaC15H17FN4O2S
Molecular Weight336.39 g/mol
Exact Mass336.11
IUPAC NameN-cyclopropyl-2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(COc2ccc(F)cc2)nnc1SCC(=O)NC1CC1
InChIInChI=1S/C15H17FN4O2S/c1-20-13(8-22-12-6-2-10(16)3-7-12)18-19-15(20)23-9-14(21)17-11-4-5-11/h2-3,6-7,11H,4-5,8-9H2,1H3,(H,17,21)
InChIKeyCVABMGLFPINVTM-UHFFFAOYSA-N
XLogP1.90
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclopropyl-2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 6468406) is N-cyclopropyl-2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclopropyl-2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclopropyl-2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(COc2ccc(F)cc2)nnc1SCC(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is CVABMGLFPINVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4O2S/c1-20-13(8-22-12-6-2-10(16)3-7-12)18-19-15(20)23-9-14(21)17-11-4-5-11/h2-3,6-7,11H,4-5,8-9H2,1H3,(H,17,21).
What are the key properties of N-cyclopropyl-2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-cyclopropyl-2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 336.39 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 6468406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).