2-[4-(4-chlorophenyl)-5-[(3-nitrophenyl)methylsulfonyl]-1,2,4-triazol-3-yl]ethanamine

C17H16ClN5O4S — CID 23854114

IUPAC2-[4-(4-chlorophenyl)-5-[(3-nitrophenyl)methylsulfonyl]-1,2,4-triazol-3-yl]ethanamine
SMILESNCCc1nnc(S(=O)(=O)Cc2cccc([N+](=O)[O-])c2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClN5O4S/c18-13-4-6-14(7-5-13)22-16(8-9-19)20-21-17(22)28(26,27)11-12-2-1-3-15(10-12)23(24)25/h1-7,10H,8-9,11,19H2
InChIKeyOCPFYSIXVGDXLW-UHFFFAOYSA-N
MW421.87 g/mol
LogP2.30
Rot. Bonds7

About 2-[4-(4-chlorophenyl)-5-[(3-nitrophenyl)methylsulfonyl]-1,2,4-triazol-3-yl]ethanamine

2-[4-(4-chlorophenyl)-5-[(3-nitrophenyl)methylsulfonyl]-1,2,4-triazol-3-yl]ethanamine (PubChem CID 23854114) has the molecular formula C17H16ClN5O4S and a molecular weight of 421.87 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-5-[(3-nitrophenyl)methylsulfonyl]-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-5-[(3-nitrophenyl)methylsulfonyl]-1,2,4-triazol-3-yl]ethanamine
PubChem CID23854114
Molecular FormulaC17H16ClN5O4S
Molecular Weight421.87 g/mol
Exact Mass421.06
IUPAC Name2-[4-(4-chlorophenyl)-5-[(3-nitrophenyl)methylsulfonyl]-1,2,4-triazol-3-yl]ethanamine
SMILESNCCc1nnc(S(=O)(=O)Cc2cccc([N+](=O)[O-])c2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClN5O4S/c18-13-4-6-14(7-5-13)22-16(8-9-19)20-21-17(22)28(26,27)11-12-2-1-3-15(10-12)23(24)25/h1-7,10H,8-9,11,19H2
InChIKeyOCPFYSIXVGDXLW-UHFFFAOYSA-N
XLogP2.30
TPSA134.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.87
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-[4-(4-chlorophenyl)-5-[(3-methoxyphenyl)methylsulfonyl]-1,2,4-triazol-3-yl]ethanamine
CID 23737837
5-[(3-nitrophenyl)methylsulfonyl]-1-phenyltetrazole
CID 146319143
N-[(2,4-dichlorophenyl)methyl]-1-(3-nitrophenyl)methanesulfonamide
CID 46770850
2-[5-(chloromethyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]ethanamine
CID 83968346
(3-nitrophenyl)methanesulfonic acid;hydrochloride
CID 174623089
2-(4-chlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine
CID 2063812
N-[(1S)-1-(4-chlorophenyl)ethyl]-1-(3-nitrophenyl)methanesulfonamide
CID 97088385
5-[(3-nitrophenyl)methylsulfanyl]-1-phenyltetrazole;5-[(3-nitrophenyl)methylsulfonyl]-1-phenyltetrazole
CID 146319142
4-(4-chlorophenyl)-N'-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111064965
3-(4-chlorophenyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 5003754
1-[(4-chlorophenyl)sulfanylmethyl]-3-nitrobenzene
CID 824891
2-[cyanomethyl-[(3-nitrophenyl)methylsulfonyl]amino]ethanethioamide
CID 15118389

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-5-[(3-nitrophenyl)methylsulfonyl]-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 2-[4-(4-chlorophenyl)-5-[(3-nitrophenyl)methylsulfonyl]-1,2,4-triazol-3-yl]ethanamine (CID 23854114) is 2-[4-(4-chlorophenyl)-5-[(3-nitrophenyl)methylsulfonyl]-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-5-[(3-nitrophenyl)methylsulfonyl]-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 2-[4-(4-chlorophenyl)-5-[(3-nitrophenyl)methylsulfonyl]-1,2,4-triazol-3-yl]ethanamine is NCCc1nnc(S(=O)(=O)Cc2cccc([N+](=O)[O-])c2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-(4-chlorophenyl)-5-[(3-nitrophenyl)methylsulfonyl]-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is OCPFYSIXVGDXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O4S/c18-13-4-6-14(7-5-13)22-16(8-9-19)20-21-17(22)28(26,27)11-12-2-1-3-15(10-12)23(24)25/h1-7,10H,8-9,11,19H2.
What are the key properties of 2-[4-(4-chlorophenyl)-5-[(3-nitrophenyl)methylsulfonyl]-1,2,4-triazol-3-yl]ethanamine?
2-[4-(4-chlorophenyl)-5-[(3-nitrophenyl)methylsulfonyl]-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 421.87 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-5-[(3-nitrophenyl)methylsulfonyl]-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 23854114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).