2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-2-fluorophenyl)acetamide

C10H9ClFN5OS — CID 4041383

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-2-fluorophenyl)acetamide
SMILESNc1nc(SCC(=O)Nc2ccc(Cl)cc2F)n[nH]1
InChIInChI=1S/C10H9ClFN5OS/c11-5-1-2-7(6(12)3-5)14-8(18)4-19-10-15-9(13)16-17-10/h1-3H,4H2,(H,14,18)(H3,13,15,16,17)
InChIKeyPEDOTANVUPDTFL-UHFFFAOYSA-N
MW301.73 g/mol
LogP1.91
Rot. Bonds4

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-2-fluorophenyl)acetamide

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-2-fluorophenyl)acetamide (PubChem CID 4041383) has the molecular formula C10H9ClFN5OS and a molecular weight of 301.73 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-2-fluorophenyl)acetamide
PubChem CID4041383
Molecular FormulaC10H9ClFN5OS
Molecular Weight301.73 g/mol
Exact Mass301.02
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-2-fluorophenyl)acetamide
SMILESNc1nc(SCC(=O)Nc2ccc(Cl)cc2F)n[nH]1
InChIInChI=1S/C10H9ClFN5OS/c11-5-1-2-7(6(12)3-5)14-8(18)4-19-10-15-9(13)16-17-10/h1-3H,4H2,(H,14,18)(H3,13,15,16,17)
InChIKeyPEDOTANVUPDTFL-UHFFFAOYSA-N
XLogP1.91
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-2-methylphenyl)acetamide
CID 2455927
N-(4-chloro-2-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 743539
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(2,3,4-trifluorophenyl)acetamide
CID 3627095
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
CID 2465552
2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-ethylamino]-N-(5-chloro-2-methylphenyl)acetamide
CID 9019375
N-(2-chloro-4-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]acetamide
CID 7810086
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-chlorophenyl)ethanone
CID 718880
N-(4-chloro-2-fluorophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 6416583
N-(2,4-difluorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2667330
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 3374727
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
CID 35989085
2-(2-amino-4-bromophenyl)sulfanyl-N-(4-chloro-2-fluorophenyl)acetamide
CID 43305964

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-2-fluorophenyl)acetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-2-fluorophenyl)acetamide (CID 4041383) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-2-fluorophenyl)acetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-2-fluorophenyl)acetamide is Nc1nc(SCC(=O)Nc2ccc(Cl)cc2F)n[nH]1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-2-fluorophenyl)acetamide?
The InChIKey is PEDOTANVUPDTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFN5OS/c11-5-1-2-7(6(12)3-5)14-8(18)4-19-10-15-9(13)16-17-10/h1-3H,4H2,(H,14,18)(H3,13,15,16,17).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-2-fluorophenyl)acetamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-2-fluorophenyl)acetamide has a molecular weight of 301.73 g/mol, XLogP of 1.91, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-2-fluorophenyl)acetamide is sourced from PubChem (CID 4041383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).