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

C18H21N5O2 — CID 2237121

IUPAC3-N,5-N-bis[(2-methoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCOc1ccccc1CNc1n[nH]c(NCc2ccccc2OC)n1
InChIInChI=1S/C18H21N5O2/c1-24-15-9-5-3-7-13(15)11-19-17-21-18(23-22-17)20-12-14-8-4-6-10-16(14)25-2/h3-10H,11-12H2,1-2H3,(H3,19,20,21,22,23)
InChIKeyYZIYUVZAQCFARF-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.05
Rot. Bonds8

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

3-N,5-N-bis[(2-methoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 2237121) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 3-N,5-N-bis[(2-methoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N,5-N-bis[(2-methoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID2237121
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name3-N,5-N-bis[(2-methoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCOc1ccccc1CNc1n[nH]c(NCc2ccccc2OC)n1
InChIInChI=1S/C18H21N5O2/c1-24-15-9-5-3-7-13(15)11-19-17-21-18(23-22-17)20-12-14-8-4-6-10-16(14)25-2/h3-10H,11-12H2,1-2H3,(H3,19,20,21,22,23)
InChIKeyYZIYUVZAQCFARF-UHFFFAOYSA-N
XLogP3.05
TPSA84.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-N-[(2-chloro-6-phenoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine
CID 2806094
N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine
CID 760178
N-[(2-ethoxyphenyl)methyl]-1-propyltetrazol-5-amine
CID 4727256
N-[(2-ethoxyphenyl)methyl]-1-methyltetrazol-5-amine
CID 4727595
(2-Allyloxy-3-ethoxy-benzyl)-(1H-[1,2,4]triazol-3-yl)-amine
CID 2212990
N,N'-bis(3,4-dimethoxybenzyl)-1H-1,2,4-triazole-3,5-diamine
CID 2236501
1-butyryl-N,N'-bis(4-methoxybenzyl)-1H-1,2,4-triazole-3,5-diamine
CID 2236561
N-[2-(benzyloxy)benzyl]-1H-tetrazol-5-amine
CID 4727170
1H-1,2,4-triazol-3-yl({2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl}methyl)amin e
CID 1087688
1H-1,2,4-Triazol-3-amine, 5-(2-trifluoromethoxybenzylamino)-
CID 573278
(2-Allyloxy-3-methoxy-benzyl)-(1H-[1,2,4]triazol-3-yl)-amine
CID 2215585
N-{4-[(2-methoxybenzyl)amino]benzyl}-1H-1,2,4-triazol-5-amine
CID 851512

Frequently Asked Questions

What is the IUPAC name of 3-N,5-N-bis[(2-methoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N,5-N-bis[(2-methoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine (CID 2237121) is 3-N,5-N-bis[(2-methoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N,5-N-bis[(2-methoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N,5-N-bis[(2-methoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine is COc1ccccc1CNc1n[nH]c(NCc2ccccc2OC)n1.
What is the InChIKey of 3-N,5-N-bis[(2-methoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is YZIYUVZAQCFARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-24-15-9-5-3-7-13(15)11-19-17-21-18(23-22-17)20-12-14-8-4-6-10-16(14)25-2/h3-10H,11-12H2,1-2H3,(H3,19,20,21,22,23).
What are the key properties of 3-N,5-N-bis[(2-methoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine?
3-N,5-N-bis[(2-methoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 339.40 g/mol, XLogP of 3.05, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,5-N-bis[(2-methoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 2237121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).