4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione

C14H11N5O4S2 — CID 136874072

IUPAC4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1cc(/C=N\n2c(Cc3cccs3)n[nH]c2=S)c(O)cc1O
InChIInChI=1S/C14H11N5O4S2/c20-11-6-12(21)10(19(22)23)4-8(11)7-15-18-13(16-17-14(18)24)5-9-2-1-3-25-9/h1-4,6-7,20-21H,5H2,(H,17,24)/b15-7-
InChIKeyPFFYEFYTQUWIEI-CHHVJCJISA-N
MW377.41 g/mol
LogP2.79
Rot. Bonds5

About 4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione

4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 136874072) has the molecular formula C14H11N5O4S2 and a molecular weight of 377.41 g/mol. Its IUPAC name is 4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
PubChem CID136874072
Molecular FormulaC14H11N5O4S2
Molecular Weight377.41 g/mol
Exact Mass377.03
IUPAC Name4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1cc(/C=N\n2c(Cc3cccs3)n[nH]c2=S)c(O)cc1O
InChIInChI=1S/C14H11N5O4S2/c20-11-6-12(21)10(19(22)23)4-8(11)7-15-18-13(16-17-14(18)24)5-9-2-1-3-25-9/h1-4,6-7,20-21H,5H2,(H,17,24)/b15-7-
InChIKeyPFFYEFYTQUWIEI-CHHVJCJISA-N
XLogP2.79
TPSA129.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 110521089
4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 136873963
4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 139069667
4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136920925
4-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 136874068
4-[(Z)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 110521092
4-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 135775411
4-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 135816266
4-[(Z)-(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 110521066
4-[(E)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110341517
3-benzyl-4-[(Z)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520213
4-[(Z)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 110521139

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione (CID 136874072) is 4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione is O=[N+]([O-])c1cc(/C=N\n2c(Cc3cccs3)n[nH]c2=S)c(O)cc1O.
What is the InChIKey of 4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is PFFYEFYTQUWIEI-CHHVJCJISA-N. The full InChI is InChI=1S/C14H11N5O4S2/c20-11-6-12(21)10(19(22)23)4-8(11)7-15-18-13(16-17-14(18)24)5-9-2-1-3-25-9/h1-4,6-7,20-21H,5H2,(H,17,24)/b15-7-.
What are the key properties of 4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 377.41 g/mol, XLogP of 2.79, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 136874072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).