1-phenyl-3-N-[(4-phenylmethoxyphenyl)methyl]-1,2,4-triazole-3,5-diamine

C22H21N5O — CID 1287956

IUPAC1-phenyl-3-N-[(4-phenylmethoxyphenyl)methyl]-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCc2ccc(OCc3ccccc3)cc2)nn1-c1ccccc1
InChIInChI=1S/C22H21N5O/c23-21-25-22(26-27(21)19-9-5-2-6-10-19)24-15-17-11-13-20(14-12-17)28-16-18-7-3-1-4-8-18/h1-14H,15-16H2,(H3,23,24,25,26)
InChIKeyKGWPOMQACWTESE-UHFFFAOYSA-N
MW371.44 g/mol
LogP4.04
Rot. Bonds7

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

1-phenyl-3-N-[(4-phenylmethoxyphenyl)methyl]-1,2,4-triazole-3,5-diamine (PubChem CID 1287956) has the molecular formula C22H21N5O and a molecular weight of 371.44 g/mol. Its IUPAC name is 1-phenyl-3-N-[(4-phenylmethoxyphenyl)methyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-phenyl-3-N-[(4-phenylmethoxyphenyl)methyl]-1,2,4-triazole-3,5-diamine
PubChem CID1287956
Molecular FormulaC22H21N5O
Molecular Weight371.44 g/mol
Exact Mass371.17
IUPAC Name1-phenyl-3-N-[(4-phenylmethoxyphenyl)methyl]-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCc2ccc(OCc3ccccc3)cc2)nn1-c1ccccc1
InChIInChI=1S/C22H21N5O/c23-21-25-22(26-27(21)19-9-5-2-6-10-19)24-15-17-11-13-20(14-12-17)28-16-18-7-3-1-4-8-18/h1-14H,15-16H2,(H3,23,24,25,26)
InChIKeyKGWPOMQACWTESE-UHFFFAOYSA-N
XLogP4.04
TPSA77.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-phenyl-3-N-(thiophen-2-ylmethyl)-1,2,4-triazole-3,5-diamine
CID 651954
6-chloro-5,7-dimethyl-N-[(4-phenylmethoxyphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 4014584
N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-N'-benzylmethanimidamide
CID 91699453
4-phenylmethoxyaniline
CID 159966727
N-[(4-phenylmethoxyphenyl)methyl]pyrrol-1-amine
CID 79091447
N-[(4-phenylmethoxyphenyl)methyl]thiophen-3-amine
CID 66350789
1-methoxy-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 12029541
(4-phenylmethoxyphenyl)methylthiourea
CID 5277334
1-ethyl-N-[(4-phenylmethoxyphenyl)methyl]tetrazol-5-amine
CID 4727455
1-methyl-N-[(4-phenylmethoxyphenyl)methyl]-4,5-dihydroimidazol-2-amine;hydroiodide
CID 120969601
1-(benzylperoxymethyl)-4-[[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]methoxy]benzene
CID 156694250
2-fluoro-4-methyl-N-[(4-phenylmethoxyphenyl)methyl]aniline
CID 113221978

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-N-[(4-phenylmethoxyphenyl)methyl]-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-phenyl-3-N-[(4-phenylmethoxyphenyl)methyl]-1,2,4-triazole-3,5-diamine (CID 1287956) is 1-phenyl-3-N-[(4-phenylmethoxyphenyl)methyl]-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-phenyl-3-N-[(4-phenylmethoxyphenyl)methyl]-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-phenyl-3-N-[(4-phenylmethoxyphenyl)methyl]-1,2,4-triazole-3,5-diamine is Nc1nc(NCc2ccc(OCc3ccccc3)cc2)nn1-c1ccccc1.
What is the InChIKey of 1-phenyl-3-N-[(4-phenylmethoxyphenyl)methyl]-1,2,4-triazole-3,5-diamine?
The InChIKey is KGWPOMQACWTESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O/c23-21-25-22(26-27(21)19-9-5-2-6-10-19)24-15-17-11-13-20(14-12-17)28-16-18-7-3-1-4-8-18/h1-14H,15-16H2,(H3,23,24,25,26).
What are the key properties of 1-phenyl-3-N-[(4-phenylmethoxyphenyl)methyl]-1,2,4-triazole-3,5-diamine?
1-phenyl-3-N-[(4-phenylmethoxyphenyl)methyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 371.44 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-N-[(4-phenylmethoxyphenyl)methyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 1287956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).