4-chloro-2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-fluorobenzene-1,2-diamine

C11H13ClFN5 — CID 114170726

IUPAC4-chloro-2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-fluorobenzene-1,2-diamine
SMILESCCn1cnnc1CNc1cc(Cl)c(F)cc1N
InChIInChI=1S/C11H13ClFN5/c1-2-18-6-16-17-11(18)5-15-10-3-7(12)8(13)4-9(10)14/h3-4,6,15H,2,5,14H2,1H3
InChIKeyPTUIYFOEDJITSH-UHFFFAOYSA-N
MW269.71 g/mol
LogP2.28
Rot. Bonds4

About 4-chloro-2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-fluorobenzene-1,2-diamine

4-chloro-2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-fluorobenzene-1,2-diamine (PubChem CID 114170726) has the molecular formula C11H13ClFN5 and a molecular weight of 269.71 g/mol. Its IUPAC name is 4-chloro-2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-fluorobenzene-1,2-diamine
PubChem CID114170726
Molecular FormulaC11H13ClFN5
Molecular Weight269.71 g/mol
Exact Mass269.08
IUPAC Name4-chloro-2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-fluorobenzene-1,2-diamine
SMILESCCn1cnnc1CNc1cc(Cl)c(F)cc1N
InChIInChI=1S/C11H13ClFN5/c1-2-18-6-16-17-11(18)5-15-10-3-7(12)8(13)4-9(10)14/h3-4,6,15H,2,5,14H2,1H3
InChIKeyPTUIYFOEDJITSH-UHFFFAOYSA-N
XLogP2.28
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.71
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluoro-2-nitroaniline
CID 106303361
5-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,4-difluorobenzenesulfonamide
CID 106301764
3-amino-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
CID 106304038
1-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-iodobenzene-1,4-diamine
CID 114170703
methyl 3-amino-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoate
CID 106304059
1-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzene-1,3-diamine
CID 106302029
2,6-dichloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
CID 104917178
3-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]aniline
CID 62691967
2-amino-5-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]pyridine-4-carboxylic acid
CID 114195553
3-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzamide
CID 103813824
6-bromo-2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine
CID 114170989
2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-methylpyridine-2,3-diamine
CID 106301855

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-fluorobenzene-1,2-diamine?
The IUPAC name of 4-chloro-2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-fluorobenzene-1,2-diamine (CID 114170726) is 4-chloro-2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-fluorobenzene-1,2-diamine.
What is the SMILES notation for 4-chloro-2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-fluorobenzene-1,2-diamine?
The canonical SMILES for 4-chloro-2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-fluorobenzene-1,2-diamine is CCn1cnnc1CNc1cc(Cl)c(F)cc1N.
What is the InChIKey of 4-chloro-2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-fluorobenzene-1,2-diamine?
The InChIKey is PTUIYFOEDJITSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFN5/c1-2-18-6-16-17-11(18)5-15-10-3-7(12)8(13)4-9(10)14/h3-4,6,15H,2,5,14H2,1H3.
What are the key properties of 4-chloro-2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-fluorobenzene-1,2-diamine?
4-chloro-2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-fluorobenzene-1,2-diamine has a molecular weight of 269.71 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-fluorobenzene-1,2-diamine is sourced from PubChem (CID 114170726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).