1-[(2,6-dichlorophenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-yl)guanidine

C10H9Cl2N7 — CID 2825738

IUPAC1-[(2,6-dichlorophenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-yl)guanidine
SMILESNC(=Nc1ncn[nH]1)NN=Cc1c(Cl)cccc1Cl
InChIInChI=1S/C10H9Cl2N7/c11-7-2-1-3-8(12)6(7)4-15-18-9(13)17-10-14-5-16-19-10/h1-5H,(H4,13,14,16,17,18,19)
InChIKeyDEGCAYBLZJBEMN-UHFFFAOYSA-N
MW298.14 g/mol
LogP1.68
Rot. Bonds3

About 1-[(2,6-dichlorophenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-yl)guanidine

1-[(2,6-dichlorophenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-yl)guanidine (PubChem CID 2825738) has the molecular formula C10H9Cl2N7 and a molecular weight of 298.14 g/mol. Its IUPAC name is 1-[(2,6-dichlorophenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-yl)guanidine.

Molecular Properties

Compound Name1-[(2,6-dichlorophenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-yl)guanidine
PubChem CID2825738
Molecular FormulaC10H9Cl2N7
Molecular Weight298.14 g/mol
Exact Mass297.03
IUPAC Name1-[(2,6-dichlorophenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-yl)guanidine
SMILESNC(=Nc1ncn[nH]1)NN=Cc1c(Cl)cccc1Cl
InChIInChI=1S/C10H9Cl2N7/c11-7-2-1-3-8(12)6(7)4-15-18-9(13)17-10-14-5-16-19-10/h1-5H,(H4,13,14,16,17,18,19)
InChIKeyDEGCAYBLZJBEMN-UHFFFAOYSA-N
XLogP1.68
TPSA104.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 1-[(2,6-dichlorophenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-yl)guanidine?
The IUPAC name of 1-[(2,6-dichlorophenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-yl)guanidine (CID 2825738) is 1-[(2,6-dichlorophenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-yl)guanidine.
What is the SMILES notation for 1-[(2,6-dichlorophenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-yl)guanidine?
The canonical SMILES for 1-[(2,6-dichlorophenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-yl)guanidine is NC(=Nc1ncn[nH]1)NN=Cc1c(Cl)cccc1Cl.
What is the InChIKey of 1-[(2,6-dichlorophenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-yl)guanidine?
The InChIKey is DEGCAYBLZJBEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2N7/c11-7-2-1-3-8(12)6(7)4-15-18-9(13)17-10-14-5-16-19-10/h1-5H,(H4,13,14,16,17,18,19).
What are the key properties of 1-[(2,6-dichlorophenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-yl)guanidine?
1-[(2,6-dichlorophenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-yl)guanidine has a molecular weight of 298.14 g/mol, XLogP of 1.68, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dichlorophenyl)methylideneamino]-2-(1H-1,2,4-triazol-5-yl)guanidine is sourced from PubChem (CID 2825738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).