2-amino-N'-[6-amino-3-(2-chlorophenyl)-1,2,4-triazin-5-yl]benzenecarboximidamide

C16H14ClN7 — CID 142127901

IUPAC2-amino-N'-[6-amino-3-(2-chlorophenyl)-1,2,4-triazin-5-yl]benzenecarboximidamide
SMILESN/C(=N\c1nc(-c2ccccc2Cl)nnc1N)c1ccccc1N
InChIInChI=1S/C16H14ClN7/c17-11-7-3-1-5-9(11)15-22-16(14(20)23-24-15)21-13(19)10-6-2-4-8-12(10)18/h1-8H,18H2,(H2,20,23)(H2,19,21,22,24)
InChIKeyPWHLRFLOWJDKFQ-UHFFFAOYSA-N
MW339.79 g/mol
LogP2.39
Rot. Bonds3

About 2-amino-N'-[6-amino-3-(2-chlorophenyl)-1,2,4-triazin-5-yl]benzenecarboximidamide

2-amino-N'-[6-amino-3-(2-chlorophenyl)-1,2,4-triazin-5-yl]benzenecarboximidamide (PubChem CID 142127901) has the molecular formula C16H14ClN7 and a molecular weight of 339.79 g/mol. Its IUPAC name is 2-amino-N'-[6-amino-3-(2-chlorophenyl)-1,2,4-triazin-5-yl]benzenecarboximidamide.

Molecular Properties

Compound Name2-amino-N'-[6-amino-3-(2-chlorophenyl)-1,2,4-triazin-5-yl]benzenecarboximidamide
PubChem CID142127901
Molecular FormulaC16H14ClN7
Molecular Weight339.79 g/mol
Exact Mass339.10
IUPAC Name2-amino-N'-[6-amino-3-(2-chlorophenyl)-1,2,4-triazin-5-yl]benzenecarboximidamide
SMILESN/C(=N\c1nc(-c2ccccc2Cl)nnc1N)c1ccccc1N
InChIInChI=1S/C16H14ClN7/c17-11-7-3-1-5-9(11)15-22-16(14(20)23-24-15)21-13(19)10-6-2-4-8-12(10)18/h1-8H,18H2,(H2,20,23)(H2,19,21,22,24)
InChIKeyPWHLRFLOWJDKFQ-UHFFFAOYSA-N
XLogP2.39
TPSA129.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.79
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

2-amino-N'-[2-(2-chlorophenyl)-5-methyl-6-piperazin-1-ylpyrimidin-4-yl]benzenecarboximidamide
CID 142126740
2-amino-N'-[2-(2-chlorophenyl)-6-phenyl-4-pyridinyl]benzenecarboximidamide
CID 142125546
3,6-bis(2-chlorophenyl)-1,2,4,5-tetrazine;hydrofluoride
CID 174661750
N',2-diaminobenzenecarboximidamide
CID 10307874
2-(2-chlorophenyl)pyrimidine-4,6-diamine
CID 83868891
3-(2-chlorophenyl)-6-(4-chlorophenyl)-1,2,4,5-tetrazine
CID 849920
N'-[2-(2-chlorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]-3-fluorobenzenecarboximidamide
CID 89070149
2-amino-N'-[4-pyridin-4-yl-6-[2-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]benzenecarboximidamide
CID 161136601
2-chloro-N'-hydroxybenzenecarboximidamide
CID 3748706
2-amino-N'-[6-(2-aminoethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzenecarboximidamide
CID 162578271
bis(2-chloro-N'-hydroxybenzenecarboximidamide);dihydrate
CID 139071341
2-amino-N'-[(2-chlorophenyl)methyl]benzenecarboximidamide;N'-[(2-chlorophenyl)methyl]-2-hydrazinylbenzenecarboximidamide
CID 169205739

Frequently Asked Questions

What is the IUPAC name of 2-amino-N'-[6-amino-3-(2-chlorophenyl)-1,2,4-triazin-5-yl]benzenecarboximidamide?
The IUPAC name of 2-amino-N'-[6-amino-3-(2-chlorophenyl)-1,2,4-triazin-5-yl]benzenecarboximidamide (CID 142127901) is 2-amino-N'-[6-amino-3-(2-chlorophenyl)-1,2,4-triazin-5-yl]benzenecarboximidamide.
What is the SMILES notation for 2-amino-N'-[6-amino-3-(2-chlorophenyl)-1,2,4-triazin-5-yl]benzenecarboximidamide?
The canonical SMILES for 2-amino-N'-[6-amino-3-(2-chlorophenyl)-1,2,4-triazin-5-yl]benzenecarboximidamide is N/C(=N\c1nc(-c2ccccc2Cl)nnc1N)c1ccccc1N.
What is the InChIKey of 2-amino-N'-[6-amino-3-(2-chlorophenyl)-1,2,4-triazin-5-yl]benzenecarboximidamide?
The InChIKey is PWHLRFLOWJDKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN7/c17-11-7-3-1-5-9(11)15-22-16(14(20)23-24-15)21-13(19)10-6-2-4-8-12(10)18/h1-8H,18H2,(H2,20,23)(H2,19,21,22,24).
What are the key properties of 2-amino-N'-[6-amino-3-(2-chlorophenyl)-1,2,4-triazin-5-yl]benzenecarboximidamide?
2-amino-N'-[6-amino-3-(2-chlorophenyl)-1,2,4-triazin-5-yl]benzenecarboximidamide has a molecular weight of 339.79 g/mol, XLogP of 2.39, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N'-[6-amino-3-(2-chlorophenyl)-1,2,4-triazin-5-yl]benzenecarboximidamide is sourced from PubChem (CID 142127901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).