4-chloro-3-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]aniline

C12H13ClN4O2S — CID 79133619

IUPAC4-chloro-3-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]aniline
SMILESCc1ncc([N+](=O)[O-])n1CCSc1cc(N)ccc1Cl
InChIInChI=1S/C12H13ClN4O2S/c1-8-15-7-12(17(18)19)16(8)4-5-20-11-6-9(14)2-3-10(11)13/h2-3,6-7H,4-5,14H2,1H3
InChIKeyUHBVANVLAHBBHS-UHFFFAOYSA-N
MW312.78 g/mol
LogP3.13
Rot. Bonds5

About 4-chloro-3-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]aniline

4-chloro-3-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]aniline (PubChem CID 79133619) has the molecular formula C12H13ClN4O2S and a molecular weight of 312.78 g/mol. Its IUPAC name is 4-chloro-3-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]aniline.

Molecular Properties

Compound Name4-chloro-3-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]aniline
PubChem CID79133619
Molecular FormulaC12H13ClN4O2S
Molecular Weight312.78 g/mol
Exact Mass312.04
IUPAC Name4-chloro-3-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]aniline
SMILESCc1ncc([N+](=O)[O-])n1CCSc1cc(N)ccc1Cl
InChIInChI=1S/C12H13ClN4O2S/c1-8-15-7-12(17(18)19)16(8)4-5-20-11-6-9(14)2-3-10(11)13/h2-3,6-7H,4-5,14H2,1H3
InChIKeyUHBVANVLAHBBHS-UHFFFAOYSA-N
XLogP3.13
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]aniline
CID 43302835
4-bromo-2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]aniline
CID 79533522
2-methyl-1-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethyl]-5-nitroimidazole
CID 13376192
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 87813191
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 173359449
ethane;2-methyl-5-nitro-1-propylimidazole
CID 144763653
2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1H-benzimidazole
CID 3317217
N-[(2-chlorophenyl)-phenylmethyl]-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine
CID 5279038
2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 52911913
2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-(diaminomethylidene)carbamimidothioate
CID 83083017
methyl 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]acetate
CID 156579839
1-(3,3-dimethylbutyl)-2-methyl-5-nitroimidazole
CID 122497314

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]aniline?
The IUPAC name of 4-chloro-3-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]aniline (CID 79133619) is 4-chloro-3-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]aniline.
What is the SMILES notation for 4-chloro-3-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]aniline?
The canonical SMILES for 4-chloro-3-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]aniline is Cc1ncc([N+](=O)[O-])n1CCSc1cc(N)ccc1Cl.
What is the InChIKey of 4-chloro-3-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]aniline?
The InChIKey is UHBVANVLAHBBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2S/c1-8-15-7-12(17(18)19)16(8)4-5-20-11-6-9(14)2-3-10(11)13/h2-3,6-7H,4-5,14H2,1H3.
What are the key properties of 4-chloro-3-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]aniline?
4-chloro-3-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]aniline has a molecular weight of 312.78 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]aniline is sourced from PubChem (CID 79133619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).