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

C13H15ClN4O2S — CID 4819916

IUPAC2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(COc2ccc(Cl)cc2)n1C)C(N)=O
InChIInChI=1S/C13H15ClN4O2S/c1-8(12(15)19)21-13-17-16-11(18(13)2)7-20-10-5-3-9(14)4-6-10/h3-6,8H,7H2,1-2H3,(H2,15,19)
InChIKeyCSFNUDUNDTZMKV-UHFFFAOYSA-N
MW326.81 g/mol
LogP2.01
Rot. Bonds6

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

2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 4819916) has the molecular formula C13H15ClN4O2S and a molecular weight of 326.81 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID4819916
Molecular FormulaC13H15ClN4O2S
Molecular Weight326.81 g/mol
Exact Mass326.06
IUPAC Name2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(COc2ccc(Cl)cc2)n1C)C(N)=O
InChIInChI=1S/C13H15ClN4O2S/c1-8(12(15)19)21-13-17-16-11(18(13)2)7-20-10-5-3-9(14)4-6-10/h3-6,8H,7H2,1-2H3,(H2,15,19)
InChIKeyCSFNUDUNDTZMKV-UHFFFAOYSA-N
XLogP2.01
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopropyl-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6465814
2-(4-Cyclohexyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 644917
Ethyl 2-(2-{5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-ylthio}acetyla mino)acetate
CID 664891
N,N-Diethyl-2-(4-ethyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 861754
6-Amino-5-[2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 2490828
2-(4-chlorophenoxy)-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]acetohydrazide
CID 2562649
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide
CID 2660046
(4-Chloro-phenoxy)-acetic acid N'-{2-[4-(3-methoxy-propyl)-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetyl}-hydrazide
CID 3178044
2-[4-Amino-5-(4-methoxy-phenoxymethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 962884
2-(4-Amino-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1088555
2-[5-(4-Chloro-3-methyl-phenoxymethyl)-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-1-pyrrolidin-1-yl-ethanone
CID 647076
2-[4-(2-Methoxy-ethyl)-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 648951

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 4819916) is 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC(Sc1nnc(COc2ccc(Cl)cc2)n1C)C(N)=O.
What is the InChIKey of 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is CSFNUDUNDTZMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2S/c1-8(12(15)19)21-13-17-16-11(18(13)2)7-20-10-5-3-9(14)4-6-10/h3-6,8H,7H2,1-2H3,(H2,15,19).
What are the key properties of 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 326.81 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 4819916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).