(3E)-N-[[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]amino]-3-[(2,4-dichlorophenyl)methoxyimino]propanamide

C14H15Cl2N7O2 — CID 98340587

IUPAC(3E)-N-[[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]amino]-3-[(2,4-dichlorophenyl)methoxyimino]propanamide
SMILESNC(Cn1cncn1)=NNC(=O)C/C=N/OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H15Cl2N7O2/c15-11-2-1-10(12(16)5-11)7-25-20-4-3-14(24)22-21-13(17)6-23-9-18-8-19-23/h1-2,4-5,8-9H,3,6-7H2,(H2,17,21)(H,22,24)/b20-4+
InChIKeyTUGJBHAKYLNYQZ-LRNAUUFOSA-N
MW384.23 g/mol
LogP1.57
Rot. Bonds8

About (3E)-N-[[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]amino]-3-[(2,4-dichlorophenyl)methoxyimino]propanamide

(3E)-N-[[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]amino]-3-[(2,4-dichlorophenyl)methoxyimino]propanamide (PubChem CID 98340587) has the molecular formula C14H15Cl2N7O2 and a molecular weight of 384.23 g/mol. Its IUPAC name is (3E)-N-[[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]amino]-3-[(2,4-dichlorophenyl)methoxyimino]propanamide.

Molecular Properties

Compound Name(3E)-N-[[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]amino]-3-[(2,4-dichlorophenyl)methoxyimino]propanamide
PubChem CID98340587
Molecular FormulaC14H15Cl2N7O2
Molecular Weight384.23 g/mol
Exact Mass383.07
IUPAC Name(3E)-N-[[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]amino]-3-[(2,4-dichlorophenyl)methoxyimino]propanamide
SMILESNC(Cn1cncn1)=NNC(=O)C/C=N/OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H15Cl2N7O2/c15-11-2-1-10(12(16)5-11)7-25-20-4-3-14(24)22-21-13(17)6-23-9-18-8-19-23/h1-2,4-5,8-9H,3,6-7H2,(H2,17,21)(H,22,24)/b20-4+
InChIKeyTUGJBHAKYLNYQZ-LRNAUUFOSA-N
XLogP1.57
TPSA119.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.23
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-N-[[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]amino]-3-[(2,4-dichlorophenyl)methoxyimino]propanamide?
The IUPAC name of (3E)-N-[[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]amino]-3-[(2,4-dichlorophenyl)methoxyimino]propanamide (CID 98340587) is (3E)-N-[[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]amino]-3-[(2,4-dichlorophenyl)methoxyimino]propanamide.
What is the SMILES notation for (3E)-N-[[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]amino]-3-[(2,4-dichlorophenyl)methoxyimino]propanamide?
The canonical SMILES for (3E)-N-[[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]amino]-3-[(2,4-dichlorophenyl)methoxyimino]propanamide is NC(Cn1cncn1)=NNC(=O)C/C=N/OCc1ccc(Cl)cc1Cl.
What is the InChIKey of (3E)-N-[[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]amino]-3-[(2,4-dichlorophenyl)methoxyimino]propanamide?
The InChIKey is TUGJBHAKYLNYQZ-LRNAUUFOSA-N. The full InChI is InChI=1S/C14H15Cl2N7O2/c15-11-2-1-10(12(16)5-11)7-25-20-4-3-14(24)22-21-13(17)6-23-9-18-8-19-23/h1-2,4-5,8-9H,3,6-7H2,(H2,17,21)(H,22,24)/b20-4+.
What are the key properties of (3E)-N-[[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]amino]-3-[(2,4-dichlorophenyl)methoxyimino]propanamide?
(3E)-N-[[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]amino]-3-[(2,4-dichlorophenyl)methoxyimino]propanamide has a molecular weight of 384.23 g/mol, XLogP of 1.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-[[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]amino]-3-[(2,4-dichlorophenyl)methoxyimino]propanamide is sourced from PubChem (CID 98340587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).