3,5-dichloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline

C10H9Cl2FN4 — CID 103579745

IUPAC3,5-dichloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCn1ncnc1CNc1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C10H9Cl2FN4/c1-17-9(15-5-16-17)4-14-6-2-7(11)10(13)8(12)3-6/h2-3,5,14H,4H2,1H3
InChIKeyVPDLGUIODQJSMW-UHFFFAOYSA-N
MW275.11 g/mol
LogP2.87
Rot. Bonds3

About 3,5-dichloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline

3,5-dichloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline (PubChem CID 103579745) has the molecular formula C10H9Cl2FN4 and a molecular weight of 275.11 g/mol. Its IUPAC name is 3,5-dichloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name3,5-dichloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
PubChem CID103579745
Molecular FormulaC10H9Cl2FN4
Molecular Weight275.11 g/mol
Exact Mass274.02
IUPAC Name3,5-dichloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCn1ncnc1CNc1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C10H9Cl2FN4/c1-17-9(15-5-16-17)4-14-6-2-7(11)10(13)8(12)3-6/h2-3,5,14H,4H2,1H3
InChIKeyVPDLGUIODQJSMW-UHFFFAOYSA-N
XLogP2.87
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.11
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 79831912
2,3,5,6-tetrafluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 107644270
3-chloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 62695858
2-bromo-6-chloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 91660875
2,5-dichloro-4-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 115755785
3,5-dichloro-4-fluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 103579798
2,6-dichloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
CID 133484874
3,5-dichloro-4-fluoro-N-[(1-methylbenzimidazol-2-yl)methyl]aniline
CID 107572808
2-bromo-3-chloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 99829854
[1-(3-chloro-2-fluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-yl]hydrazine
CID 105264351
4-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-N-phenylbenzamide
CID 75468553
3,5-dichloro-4-fluoro-N-[(4-methylphenyl)methyl]aniline
CID 107572672

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline?
The IUPAC name of 3,5-dichloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline (CID 103579745) is 3,5-dichloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline.
What is the SMILES notation for 3,5-dichloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline?
The canonical SMILES for 3,5-dichloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline is Cn1ncnc1CNc1cc(Cl)c(F)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline?
The InChIKey is VPDLGUIODQJSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2FN4/c1-17-9(15-5-16-17)4-14-6-2-7(11)10(13)8(12)3-6/h2-3,5,14H,4H2,1H3.
What are the key properties of 3,5-dichloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline?
3,5-dichloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline has a molecular weight of 275.11 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline is sourced from PubChem (CID 103579745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).