3-(4-fluorophenyl)-5-[(5-nitrothiophen-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine

C13H10FN5O2S2 — CID 87022293

IUPAC3-(4-fluorophenyl)-5-[(5-nitrothiophen-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESNn1c(SCc2csc([N+](=O)[O-])c2)nnc1-c1ccc(F)cc1
InChIInChI=1S/C13H10FN5O2S2/c14-10-3-1-9(2-4-10)12-16-17-13(18(12)15)23-7-8-5-11(19(20)21)22-6-8/h1-6H,7,15H2
InChIKeyXAKCDCVUFMAJHE-UHFFFAOYSA-N
MW351.39 g/mol
LogP3.06
Rot. Bonds5

About 3-(4-fluorophenyl)-5-[(5-nitrothiophen-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine

3-(4-fluorophenyl)-5-[(5-nitrothiophen-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 87022293) has the molecular formula C13H10FN5O2S2 and a molecular weight of 351.39 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-[(5-nitrothiophen-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-[(5-nitrothiophen-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID87022293
Molecular FormulaC13H10FN5O2S2
Molecular Weight351.39 g/mol
Exact Mass351.03
IUPAC Name3-(4-fluorophenyl)-5-[(5-nitrothiophen-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESNn1c(SCc2csc([N+](=O)[O-])c2)nnc1-c1ccc(F)cc1
InChIInChI=1S/C13H10FN5O2S2/c14-10-3-1-9(2-4-10)12-16-17-13(18(12)15)23-7-8-5-11(19(20)21)22-6-8/h1-6H,7,15H2
InChIKeyXAKCDCVUFMAJHE-UHFFFAOYSA-N
XLogP3.06
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[4-methyl-5-[(5-nitrothiophen-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 87022290
3-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-amine
CID 34967212
3-[(3-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 931784
3-(4-fluorophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine
CID 932028
3-(4-fluorophenyl)-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-4-amine
CID 30861692
1-(4-fluorophenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine
CID 54921137
N-[4-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 31456717
3-[(5-nitrothiophen-3-yl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 60524448
3-benzylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-amine
CID 807941
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-2-nitrophenyl)acetamide
CID 3476480
3-(4-fluorophenyl)-5-hexylsulfanyl-1,2,4-triazol-4-amine
CID 2076560
3-(3-fluorophenyl)-5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 7770120

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-[(5-nitrothiophen-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-(4-fluorophenyl)-5-[(5-nitrothiophen-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 87022293) is 3-(4-fluorophenyl)-5-[(5-nitrothiophen-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(4-fluorophenyl)-5-[(5-nitrothiophen-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(4-fluorophenyl)-5-[(5-nitrothiophen-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine is Nn1c(SCc2csc([N+](=O)[O-])c2)nnc1-c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-5-[(5-nitrothiophen-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is XAKCDCVUFMAJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN5O2S2/c14-10-3-1-9(2-4-10)12-16-17-13(18(12)15)23-7-8-5-11(19(20)21)22-6-8/h1-6H,7,15H2.
What are the key properties of 3-(4-fluorophenyl)-5-[(5-nitrothiophen-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
3-(4-fluorophenyl)-5-[(5-nitrothiophen-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 351.39 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-[(5-nitrothiophen-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 87022293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).