3-(2-methylfuran-3-yl)-5-(3-methyl-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine

C14H13N5O3S — CID 133443770

IUPAC3-(2-methylfuran-3-yl)-5-(3-methyl-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine
SMILESCc1cc(Sc2nnc(-c3ccoc3C)n2N)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H13N5O3S/c1-8-7-10(3-4-12(8)19(20)21)23-14-17-16-13(18(14)15)11-5-6-22-9(11)2/h3-7H,15H2,1-2H3
InChIKeyOHCQZRWCVUEBRR-UHFFFAOYSA-N
MW331.36 g/mol
LogP2.93
Rot. Bonds4

About 3-(2-methylfuran-3-yl)-5-(3-methyl-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine

3-(2-methylfuran-3-yl)-5-(3-methyl-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine (PubChem CID 133443770) has the molecular formula C14H13N5O3S and a molecular weight of 331.36 g/mol. Its IUPAC name is 3-(2-methylfuran-3-yl)-5-(3-methyl-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(2-methylfuran-3-yl)-5-(3-methyl-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine
PubChem CID133443770
Molecular FormulaC14H13N5O3S
Molecular Weight331.36 g/mol
Exact Mass331.07
IUPAC Name3-(2-methylfuran-3-yl)-5-(3-methyl-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine
SMILESCc1cc(Sc2nnc(-c3ccoc3C)n2N)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H13N5O3S/c1-8-7-10(3-4-12(8)19(20)21)23-14-17-16-13(18(14)15)11-5-6-22-9(11)2/h3-7H,15H2,1-2H3
InChIKeyOHCQZRWCVUEBRR-UHFFFAOYSA-N
XLogP2.93
TPSA113.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 52.93
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

2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzonitrile
CID 133374468
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 133374442
3-(2-methylfuran-3-yl)-5-[2-(3-nitrophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 46484012
3-(2-methylfuran-3-yl)-5-(4-methylpyrimidin-2-yl)sulfanyl-1,2,4-triazol-4-amine
CID 133374393
3-(5-bromopyrimidin-2-yl)sulfanyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-4-amine
CID 133374447
2-[4-ethyl-5-(3-methyl-4-nitrophenyl)sulfanyl-1,2,4-triazol-3-yl]ethanamine
CID 86781939
4-ethyl-3-(2-methylfuran-3-yl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole
CID 24567112
3-(2-methylfuran-3-yl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 51141220
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 29312242
3-(furan-2-yl)-5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-amine
CID 133374365
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile
CID 133374433
3-(2-methylfuran-3-yl)-5-[(2S)-4-phenylsulfanylbutan-2-yl]sulfanyl-1,2,4-triazol-4-amine
CID 97002332

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylfuran-3-yl)-5-(3-methyl-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-(2-methylfuran-3-yl)-5-(3-methyl-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine (CID 133443770) is 3-(2-methylfuran-3-yl)-5-(3-methyl-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(2-methylfuran-3-yl)-5-(3-methyl-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(2-methylfuran-3-yl)-5-(3-methyl-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine is Cc1cc(Sc2nnc(-c3ccoc3C)n2N)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(2-methylfuran-3-yl)-5-(3-methyl-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine?
The InChIKey is OHCQZRWCVUEBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O3S/c1-8-7-10(3-4-12(8)19(20)21)23-14-17-16-13(18(14)15)11-5-6-22-9(11)2/h3-7H,15H2,1-2H3.
What are the key properties of 3-(2-methylfuran-3-yl)-5-(3-methyl-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine?
3-(2-methylfuran-3-yl)-5-(3-methyl-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine has a molecular weight of 331.36 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylfuran-3-yl)-5-(3-methyl-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 133443770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).