4-[(4-nitrophenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

C14H12N6O2S — CID 4726706

IUPAC4-[(4-nitrophenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccc(CNn2c(-c3ccncc3)n[nH]c2=S)cc1
InChIInChI=1S/C14H12N6O2S/c21-20(22)12-3-1-10(2-4-12)9-16-19-13(17-18-14(19)23)11-5-7-15-8-6-11/h1-8,16H,9H2,(H,18,23)
InChIKeyXFBMVQFSQFQAGU-UHFFFAOYSA-N
MW328.36 g/mol
LogP2.65
Rot. Bonds5

About 4-[(4-nitrophenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

4-[(4-nitrophenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (PubChem CID 4726706) has the molecular formula C14H12N6O2S and a molecular weight of 328.36 g/mol. Its IUPAC name is 4-[(4-nitrophenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(4-nitrophenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
PubChem CID4726706
Molecular FormulaC14H12N6O2S
Molecular Weight328.36 g/mol
Exact Mass328.07
IUPAC Name4-[(4-nitrophenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccc(CNn2c(-c3ccncc3)n[nH]c2=S)cc1
InChIInChI=1S/C14H12N6O2S/c21-20(22)12-3-1-10(2-4-12)9-16-19-13(17-18-14(19)23)11-5-7-15-8-6-11/h1-8,16H,9H2,(H,18,23)
InChIKeyXFBMVQFSQFQAGU-UHFFFAOYSA-N
XLogP2.65
TPSA101.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 52.65
H-Bond Donors ≤ 52
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

3-methyl-4-[(4-nitrophenyl)methylamino]-1H-1,2,4-triazole-5-thione
CID 4725511
4-[(4-nitrophenyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 19010064
2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(4-nitrophenyl)methyl]acetamide
CID 55946296
4-(2-methylpropyl)-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione
CID 115391670
4-[(3-phenylmethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4726490
1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)methanamine;hydrochloride
CID 17293373
3-(hydroxymethyl)-4-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 15159730
4-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4726462
4-[(3-bromo-4,5-diethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4726658
4-nitro-N-(pyridin-4-ylmethyl)aniline
CID 3927656
4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4726652
4-cyclopropyl-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione
CID 17178158

Frequently Asked Questions

What is the IUPAC name of 4-[(4-nitrophenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(4-nitrophenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (CID 4726706) is 4-[(4-nitrophenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(4-nitrophenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(4-nitrophenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is O=[N+]([O-])c1ccc(CNn2c(-c3ccncc3)n[nH]c2=S)cc1.
What is the InChIKey of 4-[(4-nitrophenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is XFBMVQFSQFQAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O2S/c21-20(22)12-3-1-10(2-4-12)9-16-19-13(17-18-14(19)23)11-5-7-15-8-6-11/h1-8,16H,9H2,(H,18,23).
What are the key properties of 4-[(4-nitrophenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
4-[(4-nitrophenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 328.36 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-nitrophenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4726706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).