2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide

C16H17N5O2S2 — CID 6458880

IUPAC2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
SMILESCC(Sc1nnc(COc2ccccc2)n1C)C(=O)Nc1nccs1
InChIInChI=1S/C16H17N5O2S2/c1-11(14(22)18-15-17-8-9-24-15)25-16-20-19-13(21(16)2)10-23-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,17,18,22)
InChIKeyAINDBBWTTBCDGJ-UHFFFAOYSA-N
MW375.48 g/mol
LogP2.97
Rot. Bonds7

About 2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide

2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 6458880) has the molecular formula C16H17N5O2S2 and a molecular weight of 375.48 g/mol. Its IUPAC name is 2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
PubChem CID6458880
Molecular FormulaC16H17N5O2S2
Molecular Weight375.48 g/mol
Exact Mass375.08
IUPAC Name2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
SMILESCC(Sc1nnc(COc2ccccc2)n1C)C(=O)Nc1nccs1
InChIInChI=1S/C16H17N5O2S2/c1-11(14(22)18-15-17-8-9-24-15)25-16-20-19-13(21(16)2)10-23-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,17,18,22)
InChIKeyAINDBBWTTBCDGJ-UHFFFAOYSA-N
XLogP2.97
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of 2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide (CID 6458880) is 2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide is CC(Sc1nnc(COc2ccccc2)n1C)C(=O)Nc1nccs1.
What is the InChIKey of 2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is AINDBBWTTBCDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2S2/c1-11(14(22)18-15-17-8-9-24-15)25-16-20-19-13(21(16)2)10-23-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,17,18,22).
What are the key properties of 2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 375.48 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 6458880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).