5-N-(3,5-dimethylphenyl)-3-N-[(5-methylfuran-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine

C16H19N5O — CID 129018651

IUPAC5-N-(3,5-dimethylphenyl)-3-N-[(5-methylfuran-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCc1cc(C)cc(Nc2nc(NCc3ccc(C)o3)n[nH]2)c1
InChIInChI=1S/C16H19N5O/c1-10-6-11(2)8-13(7-10)18-16-19-15(20-21-16)17-9-14-5-4-12(3)22-14/h4-8H,9H2,1-3H3,(H3,17,18,19,20,21)
InChIKeyDYVDCXLTJCFSGL-UHFFFAOYSA-N
MW297.36 g/mol
LogP3.68
Rot. Bonds5

About 5-N-(3,5-dimethylphenyl)-3-N-[(5-methylfuran-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine

5-N-(3,5-dimethylphenyl)-3-N-[(5-methylfuran-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 129018651) has the molecular formula C16H19N5O and a molecular weight of 297.36 g/mol. Its IUPAC name is 5-N-(3,5-dimethylphenyl)-3-N-[(5-methylfuran-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name5-N-(3,5-dimethylphenyl)-3-N-[(5-methylfuran-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID129018651
Molecular FormulaC16H19N5O
Molecular Weight297.36 g/mol
Exact Mass297.16
IUPAC Name5-N-(3,5-dimethylphenyl)-3-N-[(5-methylfuran-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCc1cc(C)cc(Nc2nc(NCc3ccc(C)o3)n[nH]2)c1
InChIInChI=1S/C16H19N5O/c1-10-6-11(2)8-13(7-10)18-16-19-15(20-21-16)17-9-14-5-4-12(3)22-14/h4-8H,9H2,1-3H3,(H3,17,18,19,20,21)
InChIKeyDYVDCXLTJCFSGL-UHFFFAOYSA-N
XLogP3.68
TPSA78.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-N-(3,5-dimethylphenyl)-3-N-[(5-methylfuran-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 5-N-(3,5-dimethylphenyl)-3-N-[(5-methylfuran-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine (CID 129018651) is 5-N-(3,5-dimethylphenyl)-3-N-[(5-methylfuran-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 5-N-(3,5-dimethylphenyl)-3-N-[(5-methylfuran-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 5-N-(3,5-dimethylphenyl)-3-N-[(5-methylfuran-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine is Cc1cc(C)cc(Nc2nc(NCc3ccc(C)o3)n[nH]2)c1.
What is the InChIKey of 5-N-(3,5-dimethylphenyl)-3-N-[(5-methylfuran-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is DYVDCXLTJCFSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O/c1-10-6-11(2)8-13(7-10)18-16-19-15(20-21-16)17-9-14-5-4-12(3)22-14/h4-8H,9H2,1-3H3,(H3,17,18,19,20,21).
What are the key properties of 5-N-(3,5-dimethylphenyl)-3-N-[(5-methylfuran-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine?
5-N-(3,5-dimethylphenyl)-3-N-[(5-methylfuran-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 297.36 g/mol, XLogP of 3.68, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3,5-dimethylphenyl)-3-N-[(5-methylfuran-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 129018651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).