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

C16H20N4O2S — CID 6465814

IUPACN-cyclopropyl-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(COc2ccccc2)nnc1SCC(=O)NC1CC1
InChIInChI=1S/C16H20N4O2S/c1-2-20-14(10-22-13-6-4-3-5-7-13)18-19-16(20)23-11-15(21)17-12-8-9-12/h3-7,12H,2,8-11H2,1H3,(H,17,21)
InChIKeyKCGIZLIGQBOMNM-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.25
Rot. Bonds8

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

N-cyclopropyl-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 6465814) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is N-cyclopropyl-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID6465814
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC NameN-cyclopropyl-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(COc2ccccc2)nnc1SCC(=O)NC1CC1
InChIInChI=1S/C16H20N4O2S/c1-2-20-14(10-22-13-6-4-3-5-7-13)18-19-16(20)23-11-15(21)17-12-8-9-12/h3-7,12H,2,8-11H2,1H3,(H,17,21)
InChIKeyKCGIZLIGQBOMNM-UHFFFAOYSA-N
XLogP2.25
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclopropyl-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 6465814) is N-cyclopropyl-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclopropyl-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclopropyl-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(COc2ccccc2)nnc1SCC(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is KCGIZLIGQBOMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-2-20-14(10-22-13-6-4-3-5-7-13)18-19-16(20)23-11-15(21)17-12-8-9-12/h3-7,12H,2,8-11H2,1H3,(H,17,21).
What are the key properties of N-cyclopropyl-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-cyclopropyl-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 332.43 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 6465814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).