4-(4-methylphenyl)-3-[(5-nitroindazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione

C17H14N6O2S — CID 71654655

IUPAC4-(4-methylphenyl)-3-[(5-nitroindazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(Cn3ncc4cc([N+](=O)[O-])ccc43)n[nH]c2=S)cc1
InChIInChI=1S/C17H14N6O2S/c1-11-2-4-13(5-3-11)22-16(19-20-17(22)26)10-21-15-7-6-14(23(24)25)8-12(15)9-18-21/h2-9H,10H2,1H3,(H,20,26)
InChIKeyITVJAWRTDBULSV-UHFFFAOYSA-N
MW366.41 g/mol
LogP3.54
Rot. Bonds4

About 4-(4-methylphenyl)-3-[(5-nitroindazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione

4-(4-methylphenyl)-3-[(5-nitroindazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 71654655) has the molecular formula C17H14N6O2S and a molecular weight of 366.41 g/mol. Its IUPAC name is 4-(4-methylphenyl)-3-[(5-nitroindazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-methylphenyl)-3-[(5-nitroindazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID71654655
Molecular FormulaC17H14N6O2S
Molecular Weight366.41 g/mol
Exact Mass366.09
IUPAC Name4-(4-methylphenyl)-3-[(5-nitroindazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(Cn3ncc4cc([N+](=O)[O-])ccc43)n[nH]c2=S)cc1
InChIInChI=1S/C17H14N6O2S/c1-11-2-4-13(5-3-11)22-16(19-20-17(22)26)10-21-15-7-6-14(23(24)25)8-12(15)9-18-21/h2-9H,10H2,1H3,(H,20,26)
InChIKeyITVJAWRTDBULSV-UHFFFAOYSA-N
XLogP3.54
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 53.54
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(2-{4-nitro-3,5-dimethyl-1H-pyrazol-1-yl}ethyl)-4-(3-methylphenyl)-5-sulfanyl-4H-1,2,4-triazole
CID 998946
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-(5-nitroindazol-1-yl)acetamide
CID 46935059
1H-Indazole-1-ethanamine, N,N-dimethyl-5-nitro-
CID 215740
5-[5-(4-fluorophenyl)-5-(4-nitrophenyl)-1H-1,2,4-triazol-4-yl]-1H-indazole
CID 140066102
5-Nitro-1-[(4-nitrophenyl)methyl]indazole
CID 20406897
5-[(5-nitroindazol-1-yl)methyl]-N-phenyl-1,3,4-thiadiazol-2-amine
CID 71654490
N-(4-methylphenyl)-5-[(5-nitroindazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 71654491
N-(4-iodophenyl)-5-[(5-nitroindazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 71654653
3-[(5-nitroindazol-1-yl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 71654654
4-(4-bromophenyl)-3-[(5-nitroindazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione
CID 71654657
1-[[2-(5-Nitroindazol-1-yl)acetyl]amino]-3-phenylthiourea
CID 139214176
1-(4-Methylphenyl)-3-[[2-(5-nitroindazol-1-yl)acetyl]amino]thiourea
CID 139214177

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-3-[(5-nitroindazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-methylphenyl)-3-[(5-nitroindazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione (CID 71654655) is 4-(4-methylphenyl)-3-[(5-nitroindazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-methylphenyl)-3-[(5-nitroindazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-methylphenyl)-3-[(5-nitroindazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione is Cc1ccc(-n2c(Cn3ncc4cc([N+](=O)[O-])ccc43)n[nH]c2=S)cc1.
What is the InChIKey of 4-(4-methylphenyl)-3-[(5-nitroindazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is ITVJAWRTDBULSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O2S/c1-11-2-4-13(5-3-11)22-16(19-20-17(22)26)10-21-15-7-6-14(23(24)25)8-12(15)9-18-21/h2-9H,10H2,1H3,(H,20,26).
What are the key properties of 4-(4-methylphenyl)-3-[(5-nitroindazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione?
4-(4-methylphenyl)-3-[(5-nitroindazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 366.41 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-3-[(5-nitroindazol-1-yl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 71654655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).