4-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide

C12H16N6O — CID 80680908

IUPAC4-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide
SMILESCn1cnc(CCNc2cc(N)ccc2C(N)=O)n1
InChIInChI=1S/C12H16N6O/c1-18-7-16-11(17-18)4-5-15-10-6-8(13)2-3-9(10)12(14)19/h2-3,6-7,15H,4-5,13H2,1H3,(H2,14,19)
InChIKeyLLTUAKRJAJHGAK-UHFFFAOYSA-N
MW260.30 g/mol
LogP0.15
Rot. Bonds5

About 4-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide

4-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide (PubChem CID 80680908) has the molecular formula C12H16N6O and a molecular weight of 260.30 g/mol. Its IUPAC name is 4-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide.

Molecular Properties

Compound Name4-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide
PubChem CID80680908
Molecular FormulaC12H16N6O
Molecular Weight260.30 g/mol
Exact Mass260.14
IUPAC Name4-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide
SMILESCn1cnc(CCNc2cc(N)ccc2C(N)=O)n1
InChIInChI=1S/C12H16N6O/c1-18-7-16-11(17-18)4-5-15-10-6-8(13)2-3-9(10)12(14)19/h2-3,6-7,15H,4-5,13H2,1H3,(H2,14,19)
InChIKeyLLTUAKRJAJHGAK-UHFFFAOYSA-N
XLogP0.15
TPSA111.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyridine-4-carboxamide
CID 114195265
ethyl 5-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate
CID 80684480
4-amino-2-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 80681439
4-amino-2-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzamide
CID 114183117
5-amino-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide
CID 63330742
methyl 3-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate
CID 80686280
5-amino-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzamide
CID 106106264
5-bromo-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
CID 114895918
3-chloro-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
CID 80686013
4-amino-2-[2-(carbamoylamino)ethylamino]benzamide
CID 83117175
methyl 2,3-difluoro-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate
CID 80683986
2-(4-aminophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 80680888

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide?
The IUPAC name of 4-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide (CID 80680908) is 4-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide.
What is the SMILES notation for 4-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide?
The canonical SMILES for 4-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide is Cn1cnc(CCNc2cc(N)ccc2C(N)=O)n1.
What is the InChIKey of 4-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide?
The InChIKey is LLTUAKRJAJHGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O/c1-18-7-16-11(17-18)4-5-15-10-6-8(13)2-3-9(10)12(14)19/h2-3,6-7,15H,4-5,13H2,1H3,(H2,14,19).
What are the key properties of 4-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide?
4-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide has a molecular weight of 260.30 g/mol, XLogP of 0.15, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide is sourced from PubChem (CID 80680908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).