3-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one

C12H13ClN4O3S — CID 62882827

IUPAC3-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCc2cc([N+](=O)[O-])ccc2Cl)n[nH]c1=O
InChIInChI=1S/C12H13ClN4O3S/c1-2-5-16-11(18)14-15-12(16)21-7-8-6-9(17(19)20)3-4-10(8)13/h3-4,6H,2,5,7H2,1H3,(H,14,18)
InChIKeyGKOXHLDHEYCPFC-UHFFFAOYSA-N
MW328.78 g/mol
LogP2.84
Rot. Bonds6

About 3-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one

3-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 62882827) has the molecular formula C12H13ClN4O3S and a molecular weight of 328.78 g/mol. Its IUPAC name is 3-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID62882827
Molecular FormulaC12H13ClN4O3S
Molecular Weight328.78 g/mol
Exact Mass328.04
IUPAC Name3-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCc2cc([N+](=O)[O-])ccc2Cl)n[nH]c1=O
InChIInChI=1S/C12H13ClN4O3S/c1-2-5-16-11(18)14-15-12(16)21-7-8-6-9(17(19)20)3-4-10(8)13/h3-4,6H,2,5,7H2,1H3,(H,14,18)
InChIKeyGKOXHLDHEYCPFC-UHFFFAOYSA-N
XLogP2.84
TPSA93.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.78
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(4-amino-2-chlorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 55129091
3-[(2-fluorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 7455819
N-[4-nitro-2-(trifluoromethyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55324809
3-[(3-nitrophenyl)methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
CID 41486956
3-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 31056588
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3290352
2-chloro-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 62947335
1-chloro-2-[(4-methylphenyl)sulfanylmethyl]-4-nitrobenzene
CID 43350527
1-chloro-2-[(4-fluorophenyl)sulfanylmethyl]-4-nitrobenzene
CID 43169241
N-(2,5-dichlorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2524804
4-propyl-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-one
CID 17435353
2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1,3-oxazole
CID 106921272

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (CID 62882827) is 3-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SCc2cc([N+](=O)[O-])ccc2Cl)n[nH]c1=O.
What is the InChIKey of 3-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is GKOXHLDHEYCPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O3S/c1-2-5-16-11(18)14-15-12(16)21-7-8-6-9(17(19)20)3-4-10(8)13/h3-4,6H,2,5,7H2,1H3,(H,14,18).
What are the key properties of 3-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
3-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 328.78 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62882827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).