2-[[5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide

C18H26FN5OS — CID 4574235

IUPAC2-[[5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nnc(C(C)N(C)C)n1-c1ccc(F)cc1
InChIInChI=1S/C18H26FN5OS/c1-6-23(7-2)16(25)12-26-18-21-20-17(13(3)22(4)5)24(18)15-10-8-14(19)9-11-15/h8-11,13H,6-7,12H2,1-5H3
InChIKeyKFBFSRHYRSGSBR-UHFFFAOYSA-N
MW379.51 g/mol
LogP2.99
Rot. Bonds8

About 2-[[5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide

2-[[5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide (PubChem CID 4574235) has the molecular formula C18H26FN5OS and a molecular weight of 379.51 g/mol. Its IUPAC name is 2-[[5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[[5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
PubChem CID4574235
Molecular FormulaC18H26FN5OS
Molecular Weight379.51 g/mol
Exact Mass379.18
IUPAC Name2-[[5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nnc(C(C)N(C)C)n1-c1ccc(F)cc1
InChIInChI=1S/C18H26FN5OS/c1-6-23(7-2)16(25)12-26-18-21-20-17(13(3)22(4)5)24(18)15-10-8-14(19)9-11-15/h8-11,13H,6-7,12H2,1-5H3
InChIKeyKFBFSRHYRSGSBR-UHFFFAOYSA-N
XLogP2.99
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide?
The IUPAC name of 2-[[5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide (CID 4574235) is 2-[[5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[[5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide?
The canonical SMILES for 2-[[5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide is CCN(CC)C(=O)CSc1nnc(C(C)N(C)C)n1-c1ccc(F)cc1.
What is the InChIKey of 2-[[5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide?
The InChIKey is KFBFSRHYRSGSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN5OS/c1-6-23(7-2)16(25)12-26-18-21-20-17(13(3)22(4)5)24(18)15-10-8-14(19)9-11-15/h8-11,13H,6-7,12H2,1-5H3.
What are the key properties of 2-[[5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide?
2-[[5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide has a molecular weight of 379.51 g/mol, XLogP of 2.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide is sourced from PubChem (CID 4574235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).