N-(4-amino-2-chlorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C11H12ClN5OS — CID 104602878

IUPACN-(4-amino-2-chlorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1ncnc1SCC(=O)Nc1ccc(N)cc1Cl
InChIInChI=1S/C11H12ClN5OS/c1-17-11(14-6-15-17)19-5-10(18)16-9-3-2-7(13)4-8(9)12/h2-4,6H,5,13H2,1H3,(H,16,18)
InChIKeyDIXRPHPKVRVEMX-UHFFFAOYSA-N
MW297.77 g/mol
LogP1.78
Rot. Bonds4

About N-(4-amino-2-chlorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(4-amino-2-chlorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 104602878) has the molecular formula C11H12ClN5OS and a molecular weight of 297.77 g/mol. Its IUPAC name is N-(4-amino-2-chlorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-amino-2-chlorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID104602878
Molecular FormulaC11H12ClN5OS
Molecular Weight297.77 g/mol
Exact Mass297.05
IUPAC NameN-(4-amino-2-chlorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1ncnc1SCC(=O)Nc1ccc(N)cc1Cl
InChIInChI=1S/C11H12ClN5OS/c1-17-11(14-6-15-17)19-5-10(18)16-9-3-2-7(13)4-8(9)12/h2-4,6H,5,13H2,1H3,(H,16,18)
InChIKeyDIXRPHPKVRVEMX-UHFFFAOYSA-N
XLogP1.78
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.77
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(5-amino-2-fluorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 104602938
N-(2-amino-4-methylphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 104602942
N-(4-amino-2-chlorophenyl)-2-(1-methylpyrazol-4-yl)sulfanylacetamide
CID 61384636
2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 104604202
N-(2-amino-4-chlorophenyl)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 104602993
N-(2,3-dimethylphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 86790583
N-(2-chloro-4-methylphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 23847583
2-[(5-amino-2-pyridinyl)sulfanyl]-N-(2-chloro-4-fluorophenyl)acetamide
CID 43301227
2-(2-amino-5-methylphenyl)sulfanyl-N-(2-chloro-4-methylphenyl)acetamide
CID 79127095
N-(4-amino-2-chlorophenyl)-2-pentylsulfanylacetamide
CID 107748600
2-[[5-(3-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 4546011
N-(4-amino-2-chlorophenyl)-2-(3-hydroxypropylsulfanyl)acetamide
CID 66114723

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2-chlorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-amino-2-chlorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 104602878) is N-(4-amino-2-chlorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-amino-2-chlorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-amino-2-chlorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cn1ncnc1SCC(=O)Nc1ccc(N)cc1Cl.
What is the InChIKey of N-(4-amino-2-chlorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is DIXRPHPKVRVEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5OS/c1-17-11(14-6-15-17)19-5-10(18)16-9-3-2-7(13)4-8(9)12/h2-4,6H,5,13H2,1H3,(H,16,18).
What are the key properties of N-(4-amino-2-chlorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(4-amino-2-chlorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 297.77 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-2-chlorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 104602878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).