(Z)-3-[5-[(3-aminophenyl)methyl]-1H-1,2,4-triazol-3-yl]-N'-(3-chlorophenyl)prop-2-enimidamide

C18H17ClN6 — CID 136623025

IUPAC(Z)-3-[5-[(3-aminophenyl)methyl]-1H-1,2,4-triazol-3-yl]-N'-(3-chlorophenyl)prop-2-enimidamide
SMILESNC(/C=C\c1n[nH]c(Cc2cccc(N)c2)n1)=N\c1cccc(Cl)c1
InChIInChI=1S/C18H17ClN6/c19-13-4-2-6-15(11-13)22-16(21)7-8-17-23-18(25-24-17)10-12-3-1-5-14(20)9-12/h1-9,11H,10,20H2,(H2,21,22)(H,23,24,25)/b8-7-
InChIKeyXWOYPLLIETXPHQ-FPLPWBNLSA-N
MW352.83 g/mol
LogP3.33
Rot. Bonds5

About (Z)-3-[5-[(3-aminophenyl)methyl]-1H-1,2,4-triazol-3-yl]-N'-(3-chlorophenyl)prop-2-enimidamide

(Z)-3-[5-[(3-aminophenyl)methyl]-1H-1,2,4-triazol-3-yl]-N'-(3-chlorophenyl)prop-2-enimidamide (PubChem CID 136623025) has the molecular formula C18H17ClN6 and a molecular weight of 352.83 g/mol. Its IUPAC name is (Z)-3-[5-[(3-aminophenyl)methyl]-1H-1,2,4-triazol-3-yl]-N'-(3-chlorophenyl)prop-2-enimidamide.

Molecular Properties

Compound Name(Z)-3-[5-[(3-aminophenyl)methyl]-1H-1,2,4-triazol-3-yl]-N'-(3-chlorophenyl)prop-2-enimidamide
PubChem CID136623025
Molecular FormulaC18H17ClN6
Molecular Weight352.83 g/mol
Exact Mass352.12
IUPAC Name(Z)-3-[5-[(3-aminophenyl)methyl]-1H-1,2,4-triazol-3-yl]-N'-(3-chlorophenyl)prop-2-enimidamide
SMILESNC(/C=C\c1n[nH]c(Cc2cccc(N)c2)n1)=N\c1cccc(Cl)c1
InChIInChI=1S/C18H17ClN6/c19-13-4-2-6-15(11-13)22-16(21)7-8-17-23-18(25-24-17)10-12-3-1-5-14(20)9-12/h1-9,11H,10,20H2,(H2,21,22)(H,23,24,25)/b8-7-
InChIKeyXWOYPLLIETXPHQ-FPLPWBNLSA-N
XLogP3.33
TPSA105.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.83
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-[(3-aminophenyl)methyl]-1H-1,2,4-triazol-3-yl]-N'-(3-chlorophenyl)prop-2-enimidamide?
The IUPAC name of (Z)-3-[5-[(3-aminophenyl)methyl]-1H-1,2,4-triazol-3-yl]-N'-(3-chlorophenyl)prop-2-enimidamide (CID 136623025) is (Z)-3-[5-[(3-aminophenyl)methyl]-1H-1,2,4-triazol-3-yl]-N'-(3-chlorophenyl)prop-2-enimidamide.
What is the SMILES notation for (Z)-3-[5-[(3-aminophenyl)methyl]-1H-1,2,4-triazol-3-yl]-N'-(3-chlorophenyl)prop-2-enimidamide?
The canonical SMILES for (Z)-3-[5-[(3-aminophenyl)methyl]-1H-1,2,4-triazol-3-yl]-N'-(3-chlorophenyl)prop-2-enimidamide is NC(/C=C\c1n[nH]c(Cc2cccc(N)c2)n1)=N\c1cccc(Cl)c1.
What is the InChIKey of (Z)-3-[5-[(3-aminophenyl)methyl]-1H-1,2,4-triazol-3-yl]-N'-(3-chlorophenyl)prop-2-enimidamide?
The InChIKey is XWOYPLLIETXPHQ-FPLPWBNLSA-N. The full InChI is InChI=1S/C18H17ClN6/c19-13-4-2-6-15(11-13)22-16(21)7-8-17-23-18(25-24-17)10-12-3-1-5-14(20)9-12/h1-9,11H,10,20H2,(H2,21,22)(H,23,24,25)/b8-7-.
What are the key properties of (Z)-3-[5-[(3-aminophenyl)methyl]-1H-1,2,4-triazol-3-yl]-N'-(3-chlorophenyl)prop-2-enimidamide?
(Z)-3-[5-[(3-aminophenyl)methyl]-1H-1,2,4-triazol-3-yl]-N'-(3-chlorophenyl)prop-2-enimidamide has a molecular weight of 352.83 g/mol, XLogP of 3.33, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-[(3-aminophenyl)methyl]-1H-1,2,4-triazol-3-yl]-N'-(3-chlorophenyl)prop-2-enimidamide is sourced from PubChem (CID 136623025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).