4,5-dimethyl-2-[[methyl-[(3-nitrophenyl)methyl]amino]methyl]-1,2,4-triazole-3-thione

C13H17N5O2S — CID 32799291

IUPAC4,5-dimethyl-2-[[methyl-[(3-nitrophenyl)methyl]amino]methyl]-1,2,4-triazole-3-thione
SMILESCc1nn(CN(C)Cc2cccc([N+](=O)[O-])c2)c(=S)n1C
InChIInChI=1S/C13H17N5O2S/c1-10-14-17(13(21)16(10)3)9-15(2)8-11-5-4-6-12(7-11)18(19)20/h4-7H,8-9H2,1-3H3
InChIKeyLQTJCQAEHGHFMX-UHFFFAOYSA-N
MW307.38 g/mol
LogP2.26
Rot. Bonds5

About 4,5-dimethyl-2-[[methyl-[(3-nitrophenyl)methyl]amino]methyl]-1,2,4-triazole-3-thione

4,5-dimethyl-2-[[methyl-[(3-nitrophenyl)methyl]amino]methyl]-1,2,4-triazole-3-thione (PubChem CID 32799291) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is 4,5-dimethyl-2-[[methyl-[(3-nitrophenyl)methyl]amino]methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4,5-dimethyl-2-[[methyl-[(3-nitrophenyl)methyl]amino]methyl]-1,2,4-triazole-3-thione
PubChem CID32799291
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC Name4,5-dimethyl-2-[[methyl-[(3-nitrophenyl)methyl]amino]methyl]-1,2,4-triazole-3-thione
SMILESCc1nn(CN(C)Cc2cccc([N+](=O)[O-])c2)c(=S)n1C
InChIInChI=1S/C13H17N5O2S/c1-10-14-17(13(21)16(10)3)9-15(2)8-11-5-4-6-12(7-11)18(19)20/h4-7H,8-9H2,1-3H3
InChIKeyLQTJCQAEHGHFMX-UHFFFAOYSA-N
XLogP2.26
TPSA69.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.26
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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CID 9184525
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3-bromo-5-methyl-1-[(3-nitrophenyl)methyl]pyrazole
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2-[methyl-[(3-nitrophenyl)methyl]amino]-N-phenylacetamide
CID 34020532
3-[1-[[(3-cyanophenyl)methyl-methylamino]methyl]-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-4-yl]propanamide
CID 36739654

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-[[methyl-[(3-nitrophenyl)methyl]amino]methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 4,5-dimethyl-2-[[methyl-[(3-nitrophenyl)methyl]amino]methyl]-1,2,4-triazole-3-thione (CID 32799291) is 4,5-dimethyl-2-[[methyl-[(3-nitrophenyl)methyl]amino]methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 4,5-dimethyl-2-[[methyl-[(3-nitrophenyl)methyl]amino]methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 4,5-dimethyl-2-[[methyl-[(3-nitrophenyl)methyl]amino]methyl]-1,2,4-triazole-3-thione is Cc1nn(CN(C)Cc2cccc([N+](=O)[O-])c2)c(=S)n1C.
What is the InChIKey of 4,5-dimethyl-2-[[methyl-[(3-nitrophenyl)methyl]amino]methyl]-1,2,4-triazole-3-thione?
The InChIKey is LQTJCQAEHGHFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-10-14-17(13(21)16(10)3)9-15(2)8-11-5-4-6-12(7-11)18(19)20/h4-7H,8-9H2,1-3H3.
What are the key properties of 4,5-dimethyl-2-[[methyl-[(3-nitrophenyl)methyl]amino]methyl]-1,2,4-triazole-3-thione?
4,5-dimethyl-2-[[methyl-[(3-nitrophenyl)methyl]amino]methyl]-1,2,4-triazole-3-thione has a molecular weight of 307.38 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-[[methyl-[(3-nitrophenyl)methyl]amino]methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 32799291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).