[5-[bis[(4-methoxyphenyl)methyl]amino]-1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-oxidoazanium

C26H29N5O4 — CID 144673070

IUPAC[5-[bis[(4-methoxyphenyl)methyl]amino]-1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-oxidoazanium
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc([NH2+][O-])nn2Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C26H29N5O4/c1-33-22-10-4-19(5-11-22)16-30(17-20-6-12-23(34-2)13-7-20)26-27-25(29-32)28-31(26)18-21-8-14-24(35-3)15-9-21/h4-15H,16-18,29H2,1-3H3
InChIKeyCSOXAYPTLMPNAU-UHFFFAOYSA-N
MW475.55 g/mol
LogP3.25
Rot. Bonds11

About [5-[bis[(4-methoxyphenyl)methyl]amino]-1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-oxidoazanium

[5-[bis[(4-methoxyphenyl)methyl]amino]-1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-oxidoazanium (PubChem CID 144673070) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is [5-[bis[(4-methoxyphenyl)methyl]amino]-1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-oxidoazanium.

Molecular Properties

Compound Name[5-[bis[(4-methoxyphenyl)methyl]amino]-1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-oxidoazanium
PubChem CID144673070
Molecular FormulaC26H29N5O4
Molecular Weight475.55 g/mol
Exact Mass475.22
IUPAC Name[5-[bis[(4-methoxyphenyl)methyl]amino]-1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-oxidoazanium
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc([NH2+][O-])nn2Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C26H29N5O4/c1-33-22-10-4-19(5-11-22)16-30(17-20-6-12-23(34-2)13-7-20)26-27-25(29-32)28-31(26)18-21-8-14-24(35-3)15-9-21/h4-15H,16-18,29H2,1-3H3
InChIKeyCSOXAYPTLMPNAU-UHFFFAOYSA-N
XLogP3.25
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-N,1-bis[(4-methoxyphenyl)methyl]-5-N-[(4-methylphenyl)methyl]-3-N-[3-(2,2,2-trifluoroethyl)phenyl]-1,2,4-triazole-3,5-diamine
CID 129131802
1-N,1-N,4-N,4-N-tetrakis[(4-methoxyphenyl)methyl]benzene-1,4-diamine
CID 21254489
2-[[5-bromo-2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-methylamino]ethanol
CID 167408364
2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-amine
CID 23377749
6-chloro-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine
CID 59548404
5-bromo-N-ethyl-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
CID 133384195
4-chloro-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine
CID 59548209
N-ethyl-4-methoxy-N-[(4-methylphenyl)methyl]aniline
CID 138518716
3-methoxy-1-[(4-methoxyphenyl)methyl]indazole
CID 174608051
6-[bis[(4-methoxyphenyl)methyl]amino]-2H-pyridin-3-one
CID 175904139
6-chloro-5-methoxy-N,N-bis[(4-methoxyphenyl)methyl]-1,2,4-triazin-3-amine
CID 170733731
1-[(4-methoxyphenyl)methyl]-4-(6-methoxy-3-pyridinyl)pyrazol-5-amine
CID 70925358

Frequently Asked Questions

What is the IUPAC name of [5-[bis[(4-methoxyphenyl)methyl]amino]-1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-oxidoazanium?
The IUPAC name of [5-[bis[(4-methoxyphenyl)methyl]amino]-1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-oxidoazanium (CID 144673070) is [5-[bis[(4-methoxyphenyl)methyl]amino]-1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-oxidoazanium.
What is the SMILES notation for [5-[bis[(4-methoxyphenyl)methyl]amino]-1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-oxidoazanium?
The canonical SMILES for [5-[bis[(4-methoxyphenyl)methyl]amino]-1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-oxidoazanium is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc([NH2+][O-])nn2Cc2ccc(OC)cc2)cc1.
What is the InChIKey of [5-[bis[(4-methoxyphenyl)methyl]amino]-1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-oxidoazanium?
The InChIKey is CSOXAYPTLMPNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4/c1-33-22-10-4-19(5-11-22)16-30(17-20-6-12-23(34-2)13-7-20)26-27-25(29-32)28-31(26)18-21-8-14-24(35-3)15-9-21/h4-15H,16-18,29H2,1-3H3.
What are the key properties of [5-[bis[(4-methoxyphenyl)methyl]amino]-1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-oxidoazanium?
[5-[bis[(4-methoxyphenyl)methyl]amino]-1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-oxidoazanium has a molecular weight of 475.55 g/mol, XLogP of 3.25, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[bis[(4-methoxyphenyl)methyl]amino]-1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-oxidoazanium is sourced from PubChem (CID 144673070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).