[5-[(2-chloro-6-nitrophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine

C12H14ClN5O2S — CID 63745128

IUPAC[5-[(2-chloro-6-nitrophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
SMILESCCn1c(CN)nnc1SCc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClN5O2S/c1-2-17-11(6-14)15-16-12(17)21-7-8-9(13)4-3-5-10(8)18(19)20/h3-5H,2,6-7,14H2,1H3
InChIKeyUJSBQPSKEFVHMI-UHFFFAOYSA-N
MW327.80 g/mol
LogP2.61
Rot. Bonds6

About [5-[(2-chloro-6-nitrophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine

[5-[(2-chloro-6-nitrophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 63745128) has the molecular formula C12H14ClN5O2S and a molecular weight of 327.80 g/mol. Its IUPAC name is [5-[(2-chloro-6-nitrophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-[(2-chloro-6-nitrophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
PubChem CID63745128
Molecular FormulaC12H14ClN5O2S
Molecular Weight327.80 g/mol
Exact Mass327.06
IUPAC Name[5-[(2-chloro-6-nitrophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
SMILESCCn1c(CN)nnc1SCc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClN5O2S/c1-2-17-11(6-14)15-16-12(17)21-7-8-9(13)4-3-5-10(8)18(19)20/h3-5H,2,6-7,14H2,1H3
InChIKeyUJSBQPSKEFVHMI-UHFFFAOYSA-N
XLogP2.61
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.80
LogP ≤ 52.61
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

[4-ethyl-5-[(2-methyl-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63314297
[4-ethyl-5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 107349621
[5-[(2,3-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 107306664
[5-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 63313638
[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 63313509
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazole
CID 4237045
[5-(2-chloro-6-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 112594002
[5-[(4-chloro-2-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 79256281
[5-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 103046802
[5-[(4-nitrophenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 63314052
3-(1-adamantylmethyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 17303519
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole
CID 2036494

Frequently Asked Questions

What is the IUPAC name of [5-[(2-chloro-6-nitrophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-[(2-chloro-6-nitrophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine (CID 63745128) is [5-[(2-chloro-6-nitrophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-[(2-chloro-6-nitrophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-[(2-chloro-6-nitrophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine is CCn1c(CN)nnc1SCc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of [5-[(2-chloro-6-nitrophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is UJSBQPSKEFVHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O2S/c1-2-17-11(6-14)15-16-12(17)21-7-8-9(13)4-3-5-10(8)18(19)20/h3-5H,2,6-7,14H2,1H3.
What are the key properties of [5-[(2-chloro-6-nitrophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine?
[5-[(2-chloro-6-nitrophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 327.80 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-chloro-6-nitrophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 63745128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).