N-[3-[[4-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-pyridinyl]methyl]-4-methylphenyl]-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine

C42H36N10O2 — CID 134485880

IUPACN-[3-[[4-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-pyridinyl]methyl]-4-methylphenyl]-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine
SMILESCc1cc(C)cc(Nc2n[nH]c(-c3ccc(Oc4ccnc(Cc5cc(Nc6n[nH]c(-c7ccc(Oc8ccncc8)cc7)n6)ccc5C)c4)cc3)n2)c1
InChIInChI=1S/C42H36N10O2/c1-26-20-27(2)22-34(21-26)46-42-48-40(50-52-42)30-7-12-36(13-8-30)54-38-16-19-44-33(25-38)24-31-23-32(9-4-28(31)3)45-41-47-39(49-51-41)29-5-10-35(11-6-29)53-37-14-17-43-18-15-37/h4-23,25H,24H2,1-3H3,(H2,45,47,49,51)(H2,46,48,50,52)
InChIKeyFWQCGTSPAQVPFV-UHFFFAOYSA-N
MW712.82 g/mol
LogP9.63
Rot. Bonds12

About N-[3-[[4-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-pyridinyl]methyl]-4-methylphenyl]-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine

N-[3-[[4-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-pyridinyl]methyl]-4-methylphenyl]-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine (PubChem CID 134485880) has the molecular formula C42H36N10O2 and a molecular weight of 712.82 g/mol. Its IUPAC name is N-[3-[[4-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-pyridinyl]methyl]-4-methylphenyl]-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-[3-[[4-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-pyridinyl]methyl]-4-methylphenyl]-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine
PubChem CID134485880
Molecular FormulaC42H36N10O2
Molecular Weight712.82 g/mol
Exact Mass712.30
IUPAC NameN-[3-[[4-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-pyridinyl]methyl]-4-methylphenyl]-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine
SMILESCc1cc(C)cc(Nc2n[nH]c(-c3ccc(Oc4ccnc(Cc5cc(Nc6n[nH]c(-c7ccc(Oc8ccncc8)cc7)n6)ccc5C)c4)cc3)n2)c1
InChIInChI=1S/C42H36N10O2/c1-26-20-27(2)22-34(21-26)46-42-48-40(50-52-42)30-7-12-36(13-8-30)54-38-16-19-44-33(25-38)24-31-23-32(9-4-28(31)3)45-41-47-39(49-51-41)29-5-10-35(11-6-29)53-37-14-17-43-18-15-37/h4-23,25H,24H2,1-3H3,(H2,45,47,49,51)(H2,46,48,50,52)
InChIKeyFWQCGTSPAQVPFV-UHFFFAOYSA-N
XLogP9.63
TPSA151.44 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.82
LogP ≤ 59.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-[3-[[4-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-pyridinyl]methyl]-4-methylphenyl]-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-pyridinyl]methyl]-4-methylphenyl]-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of N-[3-[[4-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-pyridinyl]methyl]-4-methylphenyl]-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine (CID 134485880) is N-[3-[[4-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-pyridinyl]methyl]-4-methylphenyl]-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for N-[3-[[4-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-pyridinyl]methyl]-4-methylphenyl]-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for N-[3-[[4-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-pyridinyl]methyl]-4-methylphenyl]-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine is Cc1cc(C)cc(Nc2n[nH]c(-c3ccc(Oc4ccnc(Cc5cc(Nc6n[nH]c(-c7ccc(Oc8ccncc8)cc7)n6)ccc5C)c4)cc3)n2)c1.
What is the InChIKey of N-[3-[[4-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-pyridinyl]methyl]-4-methylphenyl]-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine?
The InChIKey is FWQCGTSPAQVPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N10O2/c1-26-20-27(2)22-34(21-26)46-42-48-40(50-52-42)30-7-12-36(13-8-30)54-38-16-19-44-33(25-38)24-31-23-32(9-4-28(31)3)45-41-47-39(49-51-41)29-5-10-35(11-6-29)53-37-14-17-43-18-15-37/h4-23,25H,24H2,1-3H3,(H2,45,47,49,51)(H2,46,48,50,52).
What are the key properties of N-[3-[[4-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-pyridinyl]methyl]-4-methylphenyl]-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine?
N-[3-[[4-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-pyridinyl]methyl]-4-methylphenyl]-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine has a molecular weight of 712.82 g/mol, XLogP of 9.63, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[4-[3-(3,5-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-pyridinyl]methyl]-4-methylphenyl]-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 134485880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).