N-chloro-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-fluorophenyl]methanamine

C11H12ClFN4 — CID 58877844

IUPACN-chloro-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-fluorophenyl]methanamine
SMILESCc1nc(C)n(-c2cc(F)ccc2CNCl)n1
InChIInChI=1S/C11H12ClFN4/c1-7-15-8(2)17(16-7)11-5-10(13)4-3-9(11)6-14-12/h3-5,14H,6H2,1-2H3
InChIKeyUVQHTPHPYBKCNN-UHFFFAOYSA-N
MW254.70 g/mol
LogP2.27
Rot. Bonds3

About N-chloro-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-fluorophenyl]methanamine

N-chloro-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-fluorophenyl]methanamine (PubChem CID 58877844) has the molecular formula C11H12ClFN4 and a molecular weight of 254.70 g/mol. Its IUPAC name is N-chloro-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-fluorophenyl]methanamine.

Molecular Properties

Compound NameN-chloro-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-fluorophenyl]methanamine
PubChem CID58877844
Molecular FormulaC11H12ClFN4
Molecular Weight254.70 g/mol
Exact Mass254.07
IUPAC NameN-chloro-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-fluorophenyl]methanamine
SMILESCc1nc(C)n(-c2cc(F)ccc2CNCl)n1
InChIInChI=1S/C11H12ClFN4/c1-7-15-8(2)17(16-7)11-5-10(13)4-3-9(11)6-14-12/h3-5,14H,6H2,1-2H3
InChIKeyUVQHTPHPYBKCNN-UHFFFAOYSA-N
XLogP2.27
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.70
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 22493225
CID 22493225
CID 131633051
CID 131633051
CID 11629673
CID 11629673
CID 155523418
CID 155523418
CID 155550256
CID 155550256
CID 53621389
CID 53621389
CID 63383535
CID 63383535
CID 63860344
CID 63860344
CID 110187296
CID 110187296
CID 164575593
CID 164575593
CID 164575618
CID 164575618
CID 12633315
CID 12633315

Frequently Asked Questions

What is the IUPAC name of N-chloro-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-fluorophenyl]methanamine?
The IUPAC name of N-chloro-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-fluorophenyl]methanamine (CID 58877844) is N-chloro-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-fluorophenyl]methanamine.
What is the SMILES notation for N-chloro-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-fluorophenyl]methanamine?
The canonical SMILES for N-chloro-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-fluorophenyl]methanamine is Cc1nc(C)n(-c2cc(F)ccc2CNCl)n1.
What is the InChIKey of N-chloro-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-fluorophenyl]methanamine?
The InChIKey is UVQHTPHPYBKCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN4/c1-7-15-8(2)17(16-7)11-5-10(13)4-3-9(11)6-14-12/h3-5,14H,6H2,1-2H3.
What are the key properties of N-chloro-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-fluorophenyl]methanamine?
N-chloro-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-fluorophenyl]methanamine has a molecular weight of 254.70 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-fluorophenyl]methanamine is sourced from PubChem (CID 58877844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).