3-N-(furan-2-ylmethyl)-1-phenyl-1,2,4-triazole-3,5-diamine

C13H13N5O — CID 884997

IUPAC3-N-(furan-2-ylmethyl)-1-phenyl-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCc2ccco2)nn1-c1ccccc1
InChIInChI=1S/C13H13N5O/c14-12-16-13(15-9-11-7-4-8-19-11)17-18(12)10-5-2-1-3-6-10/h1-8H,9H2,(H3,14,15,16,17)
InChIKeyDEVUNHHYVGAWLO-UHFFFAOYSA-N
MW255.28 g/mol
LogP2.05
Rot. Bonds4

About 3-N-(furan-2-ylmethyl)-1-phenyl-1,2,4-triazole-3,5-diamine

3-N-(furan-2-ylmethyl)-1-phenyl-1,2,4-triazole-3,5-diamine (PubChem CID 884997) has the molecular formula C13H13N5O and a molecular weight of 255.28 g/mol. Its IUPAC name is 3-N-(furan-2-ylmethyl)-1-phenyl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(furan-2-ylmethyl)-1-phenyl-1,2,4-triazole-3,5-diamine
PubChem CID884997
Molecular FormulaC13H13N5O
Molecular Weight255.28 g/mol
Exact Mass255.11
IUPAC Name3-N-(furan-2-ylmethyl)-1-phenyl-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCc2ccco2)nn1-c1ccccc1
InChIInChI=1S/C13H13N5O/c14-12-16-13(15-9-11-7-4-8-19-11)17-18(12)10-5-2-1-3-6-10/h1-8H,9H2,(H3,14,15,16,17)
InChIKeyDEVUNHHYVGAWLO-UHFFFAOYSA-N
XLogP2.05
TPSA81.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-benzamido-1-phenyl-1H-1,2,4-triazol-5-yl)furan-2-carboxamide
CID 660706
N-[3-(tetrazol-1-yl)phenyl]furan-2-carboxamide
CID 649855
6-Chloro-N-furan-2-ylmethyl-N'-(4-methoxy-phenyl)-[1,3,5]triazine-2,4-diamine
CID 694087
N-Furan-2-ylmethyl-2-(1-phenyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 673910
N-(5-amino-1-phenyl-1H-1,2,4-triazol-3-yl)furan-2-carboxamide
CID 703016
N-(furan-2-ylmethylcarbamoyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 2621198
1-(furan-2-yl)-N,N-dimethyl-N'-(1-phenyltetrazol-5-yl)ethane-1,2-diamine
CID 2999732
6-Ethoxy-N-(2-fluoro-phenyl)-N'-furan-2-ylmethyl-[1,3,5]triazine-2,4-diamine
CID 3146878
1-(3-chloro-4-fluorophenyl)-N-(furan-2-ylmethyl)tetrazol-5-amine
CID 145951973
6-Ethoxy-N-furan-2-ylmethyl-N'-(4-methoxy-phenyl)-[1,3,5]triazine-2,4-diamine
CID 650272
1-(3-chloro-4-methylphenyl)-N-(furan-2-ylmethyl)tetrazol-5-amine
CID 137537796
N~2~-(2-furylmethyl)-N~4~,N~6~-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 4089891

Frequently Asked Questions

What is the IUPAC name of 3-N-(furan-2-ylmethyl)-1-phenyl-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(furan-2-ylmethyl)-1-phenyl-1,2,4-triazole-3,5-diamine (CID 884997) is 3-N-(furan-2-ylmethyl)-1-phenyl-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(furan-2-ylmethyl)-1-phenyl-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(furan-2-ylmethyl)-1-phenyl-1,2,4-triazole-3,5-diamine is Nc1nc(NCc2ccco2)nn1-c1ccccc1.
What is the InChIKey of 3-N-(furan-2-ylmethyl)-1-phenyl-1,2,4-triazole-3,5-diamine?
The InChIKey is DEVUNHHYVGAWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O/c14-12-16-13(15-9-11-7-4-8-19-11)17-18(12)10-5-2-1-3-6-10/h1-8H,9H2,(H3,14,15,16,17).
What are the key properties of 3-N-(furan-2-ylmethyl)-1-phenyl-1,2,4-triazole-3,5-diamine?
3-N-(furan-2-ylmethyl)-1-phenyl-1,2,4-triazole-3,5-diamine has a molecular weight of 255.28 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(furan-2-ylmethyl)-1-phenyl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 884997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).