2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone

C14H16N4O2S — CID 2406914

IUPAC2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(C3CC3)n2N)cc1
InChIInChI=1S/C14H16N4O2S/c1-20-11-6-4-9(5-7-11)12(19)8-21-14-17-16-13(18(14)15)10-2-3-10/h4-7,10H,2-3,8,15H2,1H3
InChIKeyYFYGMUHAUDGPKW-UHFFFAOYSA-N
MW304.38 g/mol
LogP1.85
Rot. Bonds6

About 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone

2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone (PubChem CID 2406914) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
PubChem CID2406914
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Name2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(C3CC3)n2N)cc1
InChIInChI=1S/C14H16N4O2S/c1-20-11-6-4-9(5-7-11)12(19)8-21-14-17-16-13(18(14)15)10-2-3-10/h4-7,10H,2-3,8,15H2,1H3
InChIKeyYFYGMUHAUDGPKW-UHFFFAOYSA-N
XLogP1.85
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

N'-{2-[(5-Isopropyl-4-methyl-1,2,4-triazol-3-YL)sulfanyl]acetyl}-4-methoxybenzohydrazide
CID 1457141
3-[(4-ethoxybenzyl)sulfanyl]-5-propyl-4H-1,2,4-triazol-4-amine
CID 660077
2-[(5-amino-4H-1,2,4-triazol-3-yl)thio]-1-(4-methoxyphenyl)ethanone
CID 732064
N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)thio]-1-oxoethyl]-4-methoxybenzohydrazide
CID 864297
2-[(4-Amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4-dimethoxyphenyl)ethanone
CID 2111731
4-Methoxy-benzoic acid N'-[2-(5-isopropyl-4-propyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetyl]-hydrazide
CID 1457209
2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 16320965
3-(4-Propoxy-benzylsulfanyl)-5-propyl-[1,2,4]triazol-4-ylamine
CID 654697
2-[(5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 715320
2-[(5-Cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 855132
3-[(4-methoxybenzyl)thio]-5-propyl-4H-1,2,4-triazol-4-amine
CID 977792
N'-{2-[(4-Ethyl-5-isopropyl-1,2,4-triazol-3-YL)sulfanyl]acetyl}-4-methoxybenzohydrazide
CID 1457163

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone (CID 2406914) is 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone is COc1ccc(C(=O)CSc2nnc(C3CC3)n2N)cc1.
What is the InChIKey of 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone?
The InChIKey is YFYGMUHAUDGPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-20-11-6-4-9(5-7-11)12(19)8-21-14-17-16-13(18(14)15)10-2-3-10/h4-7,10H,2-3,8,15H2,1H3.
What are the key properties of 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone?
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone has a molecular weight of 304.38 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 2406914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).