3-tert-butyl-4-[(Z)-(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

C13H15N5O2S — CID 9411822

IUPAC3-tert-butyl-4-[(Z)-(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)c1n[nH]c(=S)n1/N=C\c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N5O2S/c1-13(2,3)11-15-16-12(21)17(11)14-8-9-6-4-5-7-10(9)18(19)20/h4-8H,1-3H3,(H,16,21)/b14-8-
InChIKeyFPTCIKSCPTXRRH-ZSOIEALJSA-N
MW305.36 g/mol
LogP3.03
Rot. Bonds3

About 3-tert-butyl-4-[(Z)-(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-tert-butyl-4-[(Z)-(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 9411822) has the molecular formula C13H15N5O2S and a molecular weight of 305.36 g/mol. Its IUPAC name is 3-tert-butyl-4-[(Z)-(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-tert-butyl-4-[(Z)-(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID9411822
Molecular FormulaC13H15N5O2S
Molecular Weight305.36 g/mol
Exact Mass305.09
IUPAC Name3-tert-butyl-4-[(Z)-(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)c1n[nH]c(=S)n1/N=C\c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N5O2S/c1-13(2,3)11-15-16-12(21)17(11)14-8-9-6-4-5-7-10(9)18(19)20/h4-8H,1-3H3,(H,16,21)/b14-8-
InChIKeyFPTCIKSCPTXRRH-ZSOIEALJSA-N
XLogP3.03
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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

6-tert-butyl-4-[(E)-(2-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 6880483
4-[(Z)-(2-nitrophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 6002521
3-tert-butyl-4-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9411766
3-tert-butyl-4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135733376
3-(2-chlorophenyl)-4-[(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1424163
3-tert-butyl-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 135733387
3-(4-tert-butylphenyl)-4-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 6878605
3-tert-butyl-4-[(Z)-(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9411814
4-[(4-nitrophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 1274952
4-[(Z)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 110520460
3-(4-methoxyphenyl)-4-[(E)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 6884024
3-(4-tert-butylphenyl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135630379

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-[(Z)-(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-tert-butyl-4-[(Z)-(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 9411822) is 3-tert-butyl-4-[(Z)-(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-tert-butyl-4-[(Z)-(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-tert-butyl-4-[(Z)-(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is CC(C)(C)c1n[nH]c(=S)n1/N=C\c1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-tert-butyl-4-[(Z)-(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is FPTCIKSCPTXRRH-ZSOIEALJSA-N. The full InChI is InChI=1S/C13H15N5O2S/c1-13(2,3)11-15-16-12(21)17(11)14-8-9-6-4-5-7-10(9)18(19)20/h4-8H,1-3H3,(H,16,21)/b14-8-.
What are the key properties of 3-tert-butyl-4-[(Z)-(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-tert-butyl-4-[(Z)-(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 305.36 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-[(Z)-(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9411822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).