[(1R)-1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]azanium

C18H20N5O2S+ — CID 7123904

IUPAC[(1R)-1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]azanium
SMILESCc1cccc(CSc2nnc([C@@H](C)[NH3+])n2-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C18H19N5O2S/c1-12-4-3-5-14(10-12)11-26-18-21-20-17(13(2)19)22(18)15-6-8-16(9-7-15)23(24)25/h3-10,13H,11,19H2,1-2H3/p+1/t13-/m1/s1
InChIKeyDRYXYRXJHRTFFQ-CYBMUJFWSA-O
MW370.46 g/mol
LogP3.08
Rot. Bonds6

About [(1R)-1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]azanium

[(1R)-1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]azanium (PubChem CID 7123904) has the molecular formula C18H20N5O2S+ and a molecular weight of 370.46 g/mol. Its IUPAC name is [(1R)-1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]azanium.

Molecular Properties

Compound Name[(1R)-1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]azanium
PubChem CID7123904
Molecular FormulaC18H20N5O2S+
Molecular Weight370.46 g/mol
Exact Mass370.13
IUPAC Name[(1R)-1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]azanium
SMILESCc1cccc(CSc2nnc([C@@H](C)[NH3+])n2-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C18H19N5O2S/c1-12-4-3-5-14(10-12)11-26-18-21-20-17(13(2)19)22(18)15-6-8-16(9-7-15)23(24)25/h3-10,13H,11,19H2,1-2H3/p+1/t13-/m1/s1
InChIKeyDRYXYRXJHRTFFQ-CYBMUJFWSA-O
XLogP3.08
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 53.08
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

4-methyl-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 42745907
3,5,5-trimethyl-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]hexanamide
CID 42745918
N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 42659035
1-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-3-(4-methylsulfanylphenyl)urea
CID 4656341
N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-thiophen-2-ylacetamide
CID 42748662
1-(3-chlorophenyl)-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]urea
CID 42746808
N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-nitrobenzamide
CID 3956188
2-methoxy-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]acetamide
CID 5027128
1-(2-ethoxyphenyl)-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]urea
CID 42746823
1-(4-ethoxyphenyl)-3-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]urea
CID 42746817
2-fluoro-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
CID 3303557
N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]cyclohexanecarboxamide
CID 42746322

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]azanium?
The IUPAC name of [(1R)-1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]azanium (CID 7123904) is [(1R)-1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]azanium.
What is the SMILES notation for [(1R)-1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]azanium?
The canonical SMILES for [(1R)-1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]azanium is Cc1cccc(CSc2nnc([C@@H](C)[NH3+])n2-c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of [(1R)-1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]azanium?
The InChIKey is DRYXYRXJHRTFFQ-CYBMUJFWSA-O. The full InChI is InChI=1S/C18H19N5O2S/c1-12-4-3-5-14(10-12)11-26-18-21-20-17(13(2)19)22(18)15-6-8-16(9-7-15)23(24)25/h3-10,13H,11,19H2,1-2H3/p+1/t13-/m1/s1.
What are the key properties of [(1R)-1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]azanium?
[(1R)-1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]azanium has a molecular weight of 370.46 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]azanium is sourced from PubChem (CID 7123904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).