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

C15H15N5O — CID 71420765

IUPAC3-N-[(4-phenoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCc2ccc(Oc3ccccc3)cc2)n[nH]1
InChIInChI=1S/C15H15N5O/c16-14-18-15(20-19-14)17-10-11-6-8-13(9-7-11)21-12-4-2-1-3-5-12/h1-9H,10H2,(H4,16,17,18,19,20)
InChIKeyRCIIMPPMXUCDNM-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.79
Rot. Bonds5

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

3-N-[(4-phenoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 71420765) has the molecular formula C15H15N5O and a molecular weight of 281.32 g/mol. Its IUPAC name is 3-N-[(4-phenoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[(4-phenoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID71420765
Molecular FormulaC15H15N5O
Molecular Weight281.32 g/mol
Exact Mass281.13
IUPAC Name3-N-[(4-phenoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCc2ccc(Oc3ccccc3)cc2)n[nH]1
InChIInChI=1S/C15H15N5O/c16-14-18-15(20-19-14)17-10-11-6-8-13(9-7-11)21-12-4-2-1-3-5-12/h1-9H,10H2,(H4,16,17,18,19,20)
InChIKeyRCIIMPPMXUCDNM-UHFFFAOYSA-N
XLogP2.79
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-[[2-(3,5-dimethoxyphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
CID 155561208
3-N-(2-methyl-2-phenylpropyl)-1H-1,2,4-triazole-3,5-diamine
CID 66275612
(2S)-2-amino-3-[4-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]phenyl]propanal
CID 22853448
3-N-[[2-chloro-6-(4-methylsulfanylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
CID 118297760
3-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
CID 66274945
3-N-[(2-chloro-6-naphthalen-1-yloxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine
CID 91827407
3-N-(1H-pyrazol-5-ylmethyl)-1H-1,2,4-triazole-3,5-diamine
CID 66277126
4-N-[(4-methoxyphenyl)methyl]-6-phenoxypyrimidine-4,5-diamine
CID 19142606
2-chloro-N-[(4-phenoxyphenyl)methyl]quinazolin-4-amine
CID 87480931
3-N-(3-methyl-5-phenylmethoxyphenyl)-1H-1,2,4-triazole-3,5-diamine
CID 129016148
3-N-ethyl-1H-1,2,4-triazole-3,5-diamine
CID 13045202
3-[2-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]-3-chlorophenoxy]benzaldehyde
CID 163683627

Frequently Asked Questions

What is the IUPAC name of 3-N-[(4-phenoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[(4-phenoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine (CID 71420765) is 3-N-[(4-phenoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[(4-phenoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[(4-phenoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine is Nc1nc(NCc2ccc(Oc3ccccc3)cc2)n[nH]1.
What is the InChIKey of 3-N-[(4-phenoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is RCIIMPPMXUCDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O/c16-14-18-15(20-19-14)17-10-11-6-8-13(9-7-11)21-12-4-2-1-3-5-12/h1-9H,10H2,(H4,16,17,18,19,20).
What are the key properties of 3-N-[(4-phenoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[(4-phenoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 281.32 g/mol, XLogP of 2.79, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(4-phenoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 71420765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).