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

C24H25ClN4O — CID 134485869

IUPACN-(4-chloro-3,5-dimethylphenyl)-5-[4-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine
SMILESC=C(C)/C=C(\C=C/C)Oc1ccc(-c2nc(Nc3cc(C)c(Cl)c(C)c3)n[nH]2)cc1
InChIInChI=1S/C24H25ClN4O/c1-6-7-21(12-15(2)3)30-20-10-8-18(9-11-20)23-27-24(29-28-23)26-19-13-16(4)22(25)17(5)14-19/h6-14H,2H2,1,3-5H3,(H2,26,27,28,29)/b7-6-,21-12+
InChIKeyXNLHDZLLLRCTMO-APGSTLKMSA-N
MW420.94 g/mol
LogP6.90
Rot. Bonds7

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

N-(4-chloro-3,5-dimethylphenyl)-5-[4-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine (PubChem CID 134485869) has the molecular formula C24H25ClN4O and a molecular weight of 420.94 g/mol. Its IUPAC name is N-(4-chloro-3,5-dimethylphenyl)-5-[4-[(3E,5Z)-2-methylhepta-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)-2-methylhepta-1,3,5-trien-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine
PubChem CID134485869
Molecular FormulaC24H25ClN4O
Molecular Weight420.94 g/mol
Exact Mass420.17
IUPAC NameN-(4-chloro-3,5-dimethylphenyl)-5-[4-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine
SMILESC=C(C)/C=C(\C=C/C)Oc1ccc(-c2nc(Nc3cc(C)c(Cl)c(C)c3)n[nH]2)cc1
InChIInChI=1S/C24H25ClN4O/c1-6-7-21(12-15(2)3)30-20-10-8-18(9-11-20)23-27-24(29-28-23)26-19-13-16(4)22(25)17(5)14-19/h6-14H,2H2,1,3-5H3,(H2,26,27,28,29)/b7-6-,21-12+
InChIKeyXNLHDZLLLRCTMO-APGSTLKMSA-N
XLogP6.90
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.94
LogP ≤ 56.90
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)-2-methylhepta-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)-2-methylhepta-1,3,5-trien-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine (CID 134485869) is N-(4-chloro-3,5-dimethylphenyl)-5-[4-[(3E,5Z)-2-methylhepta-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)-2-methylhepta-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)-2-methylhepta-1,3,5-trien-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine is C=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)-2-methylhepta-1,3,5-trien-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is XNLHDZLLLRCTMO-APGSTLKMSA-N. The full InChI is InChI=1S/C24H25ClN4O/c1-6-7-21(12-15(2)3)30-20-10-8-18(9-11-20)23-27-24(29-28-23)26-19-13-16(4)22(25)17(5)14-19/h6-14H,2H2,1,3-5H3,(H2,26,27,28,29)/b7-6-,21-12+.
What are the key properties of N-(4-chloro-3,5-dimethylphenyl)-5-[4-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine?
N-(4-chloro-3,5-dimethylphenyl)-5-[4-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 420.94 g/mol, XLogP of 6.90, 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)-2-methylhepta-1,3,5-trien-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 134485869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).