(1-amino-1-oxopropan-2-yl) 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

C14H15ClN4O3S — CID 55488280

IUPAC(1-amino-1-oxopropan-2-yl) 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCc1ccc(-n2cnnc2SCC(=O)OC(C)C(N)=O)cc1Cl
InChIInChI=1S/C14H15ClN4O3S/c1-8-3-4-10(5-11(8)15)19-7-17-18-14(19)23-6-12(20)22-9(2)13(16)21/h3-5,7,9H,6H2,1-2H3,(H2,16,21)
InChIKeyCVYVNBMJJPPTCW-UHFFFAOYSA-N
MW354.82 g/mol
LogP1.74
Rot. Bonds6

About (1-amino-1-oxopropan-2-yl) 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

(1-amino-1-oxopropan-2-yl) 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 55488280) has the molecular formula C14H15ClN4O3S and a molecular weight of 354.82 g/mol. Its IUPAC name is (1-amino-1-oxopropan-2-yl) 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Name(1-amino-1-oxopropan-2-yl) 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID55488280
Molecular FormulaC14H15ClN4O3S
Molecular Weight354.82 g/mol
Exact Mass354.06
IUPAC Name(1-amino-1-oxopropan-2-yl) 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCc1ccc(-n2cnnc2SCC(=O)OC(C)C(N)=O)cc1Cl
InChIInChI=1S/C14H15ClN4O3S/c1-8-3-4-10(5-11(8)15)19-7-17-18-14(19)23-6-12(20)22-9(2)13(16)21/h3-5,7,9H,6H2,1-2H3,(H2,16,21)
InChIKeyCVYVNBMJJPPTCW-UHFFFAOYSA-N
XLogP1.74
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.82
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1-amino-1-oxopropan-2-yl) 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

[1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 55563056
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 55488119
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-methoxypropan-2-yl)acetamide
CID 42988138
[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 55487727
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 40583352
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-hydroxypropyl)acetamide
CID 78854393
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylpentyl)acetamide
CID 33077316
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone
CID 40583205
5-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentan-2-one
CID 134039951
methyl 1-[2-[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]oxyacetyl]piperidine-4-carboxylate
CID 55509103
[2-(2-acetylanilino)-2-oxoethyl] 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 55487965
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 41426707

Frequently Asked Questions

What is the IUPAC name of (1-amino-1-oxopropan-2-yl) 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of (1-amino-1-oxopropan-2-yl) 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 55488280) is (1-amino-1-oxopropan-2-yl) 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for (1-amino-1-oxopropan-2-yl) 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for (1-amino-1-oxopropan-2-yl) 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is Cc1ccc(-n2cnnc2SCC(=O)OC(C)C(N)=O)cc1Cl.
What is the InChIKey of (1-amino-1-oxopropan-2-yl) 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is CVYVNBMJJPPTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O3S/c1-8-3-4-10(5-11(8)15)19-7-17-18-14(19)23-6-12(20)22-9(2)13(16)21/h3-5,7,9H,6H2,1-2H3,(H2,16,21).
What are the key properties of (1-amino-1-oxopropan-2-yl) 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
(1-amino-1-oxopropan-2-yl) 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 354.82 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-1-oxopropan-2-yl) 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 55488280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).