5-[(4-fluorophenyl)methylsulfanyl]-3-N-[(E)-thiophen-2-ylmethylideneamino]-1,2,4-triazole-3,4-diamine

C14H13FN6S2 — CID 17075004

IUPAC5-[(4-fluorophenyl)methylsulfanyl]-3-N-[(E)-thiophen-2-ylmethylideneamino]-1,2,4-triazole-3,4-diamine
SMILESNn1c(N/N=C/c2cccs2)nnc1SCc1ccc(F)cc1
InChIInChI=1S/C14H13FN6S2/c15-11-5-3-10(4-6-11)9-23-14-20-19-13(21(14)16)18-17-8-12-2-1-7-22-12/h1-8H,9,16H2,(H,18,19)/b17-8+
InChIKeyPBPLTCLYTAGDKF-CAOOACKPSA-N
MW348.43 g/mol
LogP2.93
Rot. Bonds6

About 5-[(4-fluorophenyl)methylsulfanyl]-3-N-[(E)-thiophen-2-ylmethylideneamino]-1,2,4-triazole-3,4-diamine

5-[(4-fluorophenyl)methylsulfanyl]-3-N-[(E)-thiophen-2-ylmethylideneamino]-1,2,4-triazole-3,4-diamine (PubChem CID 17075004) has the molecular formula C14H13FN6S2 and a molecular weight of 348.43 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methylsulfanyl]-3-N-[(E)-thiophen-2-ylmethylideneamino]-1,2,4-triazole-3,4-diamine.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methylsulfanyl]-3-N-[(E)-thiophen-2-ylmethylideneamino]-1,2,4-triazole-3,4-diamine
PubChem CID17075004
Molecular FormulaC14H13FN6S2
Molecular Weight348.43 g/mol
Exact Mass348.06
IUPAC Name5-[(4-fluorophenyl)methylsulfanyl]-3-N-[(E)-thiophen-2-ylmethylideneamino]-1,2,4-triazole-3,4-diamine
SMILESNn1c(N/N=C/c2cccs2)nnc1SCc1ccc(F)cc1
InChIInChI=1S/C14H13FN6S2/c15-11-5-3-10(4-6-11)9-23-14-20-19-13(21(14)16)18-17-8-12-2-1-7-22-12/h1-8H,9,16H2,(H,18,19)/b17-8+
InChIKeyPBPLTCLYTAGDKF-CAOOACKPSA-N
XLogP2.93
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methylsulfanyl]-3-N-[(E)-thiophen-2-ylmethylideneamino]-1,2,4-triazole-3,4-diamine?
The IUPAC name of 5-[(4-fluorophenyl)methylsulfanyl]-3-N-[(E)-thiophen-2-ylmethylideneamino]-1,2,4-triazole-3,4-diamine (CID 17075004) is 5-[(4-fluorophenyl)methylsulfanyl]-3-N-[(E)-thiophen-2-ylmethylideneamino]-1,2,4-triazole-3,4-diamine.
What is the SMILES notation for 5-[(4-fluorophenyl)methylsulfanyl]-3-N-[(E)-thiophen-2-ylmethylideneamino]-1,2,4-triazole-3,4-diamine?
The canonical SMILES for 5-[(4-fluorophenyl)methylsulfanyl]-3-N-[(E)-thiophen-2-ylmethylideneamino]-1,2,4-triazole-3,4-diamine is Nn1c(N/N=C/c2cccs2)nnc1SCc1ccc(F)cc1.
What is the InChIKey of 5-[(4-fluorophenyl)methylsulfanyl]-3-N-[(E)-thiophen-2-ylmethylideneamino]-1,2,4-triazole-3,4-diamine?
The InChIKey is PBPLTCLYTAGDKF-CAOOACKPSA-N. The full InChI is InChI=1S/C14H13FN6S2/c15-11-5-3-10(4-6-11)9-23-14-20-19-13(21(14)16)18-17-8-12-2-1-7-22-12/h1-8H,9,16H2,(H,18,19)/b17-8+.
What are the key properties of 5-[(4-fluorophenyl)methylsulfanyl]-3-N-[(E)-thiophen-2-ylmethylideneamino]-1,2,4-triazole-3,4-diamine?
5-[(4-fluorophenyl)methylsulfanyl]-3-N-[(E)-thiophen-2-ylmethylideneamino]-1,2,4-triazole-3,4-diamine has a molecular weight of 348.43 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methylsulfanyl]-3-N-[(E)-thiophen-2-ylmethylideneamino]-1,2,4-triazole-3,4-diamine is sourced from PubChem (CID 17075004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).