N-(4-chloro-3,5-dimethylphenyl)-5-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine

C23H23ClN4O — CID 134485898

IUPACN-(4-chloro-3,5-dimethylphenyl)-5-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine
SMILESC=C/C=C(\C=C/C)Oc1ccc(-c2nc(Nc3cc(C)c(Cl)c(C)c3)n[nH]2)cc1
InChIInChI=1S/C23H23ClN4O/c1-5-7-19(8-6-2)29-20-11-9-17(10-12-20)22-26-23(28-27-22)25-18-13-15(3)21(24)16(4)14-18/h5-14H,1H2,2-4H3,(H2,25,26,27,28)/b8-6-,19-7+
InChIKeyYKCSFSKHPUWAKL-VGIFIUIKSA-N
MW406.92 g/mol
LogP6.51
Rot. Bonds7

About N-(4-chloro-3,5-dimethylphenyl)-5-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine

N-(4-chloro-3,5-dimethylphenyl)-5-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine (PubChem CID 134485898) has the molecular formula C23H23ClN4O and a molecular weight of 406.92 g/mol. Its IUPAC name is N-(4-chloro-3,5-dimethylphenyl)-5-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-(4-chloro-3,5-dimethylphenyl)-5-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine
PubChem CID134485898
Molecular FormulaC23H23ClN4O
Molecular Weight406.92 g/mol
Exact Mass406.16
IUPAC NameN-(4-chloro-3,5-dimethylphenyl)-5-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine
SMILESC=C/C=C(\C=C/C)Oc1ccc(-c2nc(Nc3cc(C)c(Cl)c(C)c3)n[nH]2)cc1
InChIInChI=1S/C23H23ClN4O/c1-5-7-19(8-6-2)29-20-11-9-17(10-12-20)22-26-23(28-27-22)25-18-13-15(3)21(24)16(4)14-18/h5-14H,1H2,2-4H3,(H2,25,26,27,28)/b8-6-,19-7+
InChIKeyYKCSFSKHPUWAKL-VGIFIUIKSA-N
XLogP6.51
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.92
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3,5-dimethylphenyl)-5-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of N-(4-chloro-3,5-dimethylphenyl)-5-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine (CID 134485898) is N-(4-chloro-3,5-dimethylphenyl)-5-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for N-(4-chloro-3,5-dimethylphenyl)-5-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for N-(4-chloro-3,5-dimethylphenyl)-5-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine is C=C/C=C(\C=C/C)Oc1ccc(-c2nc(Nc3cc(C)c(Cl)c(C)c3)n[nH]2)cc1.
What is the InChIKey of N-(4-chloro-3,5-dimethylphenyl)-5-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is YKCSFSKHPUWAKL-VGIFIUIKSA-N. The full InChI is InChI=1S/C23H23ClN4O/c1-5-7-19(8-6-2)29-20-11-9-17(10-12-20)22-26-23(28-27-22)25-18-13-15(3)21(24)16(4)14-18/h5-14H,1H2,2-4H3,(H2,25,26,27,28)/b8-6-,19-7+.
What are the key properties of N-(4-chloro-3,5-dimethylphenyl)-5-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine?
N-(4-chloro-3,5-dimethylphenyl)-5-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 406.92 g/mol, XLogP of 6.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3,5-dimethylphenyl)-5-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 134485898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).