N-[[4-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine

C25H27N5O2 — CID 2219220

IUPACN-[[4-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine
SMILESCCOc1cc(CNc2ccc(CNc3ncn[nH]3)cc2)ccc1OCc1ccccc1
InChIInChI=1S/C25H27N5O2/c1-2-31-24-14-21(10-13-23(24)32-17-20-6-4-3-5-7-20)16-26-22-11-8-19(9-12-22)15-27-25-28-18-29-30-25/h3-14,18,26H,2,15-17H2,1H3,(H2,27,28,29,30)
InChIKeyLGUOGKPIPWKSHA-UHFFFAOYSA-N
MW429.52 g/mol
LogP5.01
Rot. Bonds11

About N-[[4-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine

N-[[4-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine (PubChem CID 2219220) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is N-[[4-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-[[4-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine
PubChem CID2219220
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC NameN-[[4-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine
SMILESCCOc1cc(CNc2ccc(CNc3ncn[nH]3)cc2)ccc1OCc1ccccc1
InChIInChI=1S/C25H27N5O2/c1-2-31-24-14-21(10-13-23(24)32-17-20-6-4-3-5-7-20)16-26-22-11-8-19(9-12-22)15-27-25-28-18-29-30-25/h3-14,18,26H,2,15-17H2,1H3,(H2,27,28,29,30)
InChIKeyLGUOGKPIPWKSHA-UHFFFAOYSA-N
XLogP5.01
TPSA84.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[[4-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine with MolForge

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Related Compounds

N-{3-methoxy-4-[(3-methylbenzyl)oxy]benzyl}-1H-1,2,4-triazol-3-amine
CID 834667
N-{3-methoxy-4-[(2-methylbenzyl)oxy]benzyl}-1H-1,2,4-triazol-3-amine
CID 834669
N-(4-{[4-(benzyloxy)-3-chloro-5-methoxybenzyl]amino}benzyl)-1H-1,2,4-triazol-5-amine
CID 979426
N-(4-{[4-(benzyloxy)-3-methoxybenzyl]amino}benzyl)-1H-1,2,4-triazol-5-amine
CID 979433
N-{4-[(2-methoxybenzyl)amino]benzyl}-1H-1,2,4-triazol-5-amine
CID 851512
N-{4-[(4-ethoxybenzyl)amino]benzyl}-1H-1,2,4-triazol-5-amine
CID 851513
N-(tert-butyl)-2-[2-methoxy-4-({4-[(1H-1,2,4-triazol-5-ylamino)methyl]anilino}methyl)phenoxy]acetamide
CID 979428
1-[(3,4-Dimethoxyphenyl)methyl]-3-(4-methylphenyl)-1-(1,2,4-triazol-4-yl)urea
CID 145960454
3-(4-Cyanophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(1,2,4-triazol-4-yl)urea
CID 145962167
1-[(3,4-Dimethoxyphenyl)methyl]-3-(4-ethylphenyl)-1-(1,2,4-triazol-4-yl)urea
CID 145963245
7-(4-Ethoxy-3-methoxyphenyl)-5-(4-ethylphenyl)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine
CID 4074671
7-[4-(benzyloxy)-3-methoxyphenyl]-5-methyl-N-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4606402

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-[[4-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine (CID 2219220) is N-[[4-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-[[4-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-[[4-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine is CCOc1cc(CNc2ccc(CNc3ncn[nH]3)cc2)ccc1OCc1ccccc1.
What is the InChIKey of N-[[4-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is LGUOGKPIPWKSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-2-31-24-14-21(10-13-23(24)32-17-20-6-4-3-5-7-20)16-26-22-11-8-19(9-12-22)15-27-25-28-18-29-30-25/h3-14,18,26H,2,15-17H2,1H3,(H2,27,28,29,30).
What are the key properties of N-[[4-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine?
N-[[4-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 429.52 g/mol, XLogP of 5.01, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 2219220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).