3-(4-chloro-2-nitrophenyl)sulfanyl-5-ethyl-1,2,4-triazol-4-amine

C10H10ClN5O2S — CID 56772720

IUPAC3-(4-chloro-2-nitrophenyl)sulfanyl-5-ethyl-1,2,4-triazol-4-amine
SMILESCCc1nnc(Sc2ccc(Cl)cc2[N+](=O)[O-])n1N
InChIInChI=1S/C10H10ClN5O2S/c1-2-9-13-14-10(15(9)12)19-8-4-3-6(11)5-7(8)16(17)18/h3-5H,2,12H2,1H3
InChIKeyCQGPFQGYCNPYIJ-UHFFFAOYSA-N
MW299.74 g/mol
LogP2.27
Rot. Bonds4

About 3-(4-chloro-2-nitrophenyl)sulfanyl-5-ethyl-1,2,4-triazol-4-amine

3-(4-chloro-2-nitrophenyl)sulfanyl-5-ethyl-1,2,4-triazol-4-amine (PubChem CID 56772720) has the molecular formula C10H10ClN5O2S and a molecular weight of 299.74 g/mol. Its IUPAC name is 3-(4-chloro-2-nitrophenyl)sulfanyl-5-ethyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(4-chloro-2-nitrophenyl)sulfanyl-5-ethyl-1,2,4-triazol-4-amine
PubChem CID56772720
Molecular FormulaC10H10ClN5O2S
Molecular Weight299.74 g/mol
Exact Mass299.02
IUPAC Name3-(4-chloro-2-nitrophenyl)sulfanyl-5-ethyl-1,2,4-triazol-4-amine
SMILESCCc1nnc(Sc2ccc(Cl)cc2[N+](=O)[O-])n1N
InChIInChI=1S/C10H10ClN5O2S/c1-2-9-13-14-10(15(9)12)19-8-4-3-6(11)5-7(8)16(17)18/h3-5H,2,12H2,1H3
InChIKeyCQGPFQGYCNPYIJ-UHFFFAOYSA-N
XLogP2.27
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.74
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

ethyl 4-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 56772747
3-ethyl-5-(2-methoxy-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine
CID 56772699
3-ethyl-5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-amine
CID 133369452
3-(4-fluoro-2-nitrophenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine
CID 47135967
4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 24564618
5-(4-chloro-2-nitrophenyl)sulfanyl-1-(2-methylphenyl)tetrazole
CID 9110718
3-tert-butyl-5-(4-fluoro-2-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine
CID 133369661
propyl 4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 56772754
ethyl 5-(4-chloro-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116700399
3-tert-butyl-5-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-4-amine
CID 133369617
4-chloro-1-(4-iodophenyl)sulfanyl-2-nitrobenzene
CID 91876729
2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 7730969

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-nitrophenyl)sulfanyl-5-ethyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-(4-chloro-2-nitrophenyl)sulfanyl-5-ethyl-1,2,4-triazol-4-amine (CID 56772720) is 3-(4-chloro-2-nitrophenyl)sulfanyl-5-ethyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(4-chloro-2-nitrophenyl)sulfanyl-5-ethyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(4-chloro-2-nitrophenyl)sulfanyl-5-ethyl-1,2,4-triazol-4-amine is CCc1nnc(Sc2ccc(Cl)cc2[N+](=O)[O-])n1N.
What is the InChIKey of 3-(4-chloro-2-nitrophenyl)sulfanyl-5-ethyl-1,2,4-triazol-4-amine?
The InChIKey is CQGPFQGYCNPYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN5O2S/c1-2-9-13-14-10(15(9)12)19-8-4-3-6(11)5-7(8)16(17)18/h3-5H,2,12H2,1H3.
What are the key properties of 3-(4-chloro-2-nitrophenyl)sulfanyl-5-ethyl-1,2,4-triazol-4-amine?
3-(4-chloro-2-nitrophenyl)sulfanyl-5-ethyl-1,2,4-triazol-4-amine has a molecular weight of 299.74 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-nitrophenyl)sulfanyl-5-ethyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 56772720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).