N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-methylbutan-1-amine

C21H24ClFN4 — CID 124825930

IUPACN-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-methylbutan-1-amine
SMILESCC(C)CCNCc1nn(Cc2ccc(F)cc2Cl)nc1-c1ccccc1
InChIInChI=1S/C21H24ClFN4/c1-15(2)10-11-24-13-20-21(16-6-4-3-5-7-16)26-27(25-20)14-17-8-9-18(23)12-19(17)22/h3-9,12,15,24H,10-11,13-14H2,1-2H3
InChIKeyQNSMLTWCBRCXCY-UHFFFAOYSA-N
MW386.90 g/mol
LogP4.92
Rot. Bonds8

About N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-methylbutan-1-amine

N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-methylbutan-1-amine (PubChem CID 124825930) has the molecular formula C21H24ClFN4 and a molecular weight of 386.90 g/mol. Its IUPAC name is N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-methylbutan-1-amine.

Molecular Properties

Compound NameN-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-methylbutan-1-amine
PubChem CID124825930
Molecular FormulaC21H24ClFN4
Molecular Weight386.90 g/mol
Exact Mass386.17
IUPAC NameN-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-methylbutan-1-amine
SMILESCC(C)CCNCc1nn(Cc2ccc(F)cc2Cl)nc1-c1ccccc1
InChIInChI=1S/C21H24ClFN4/c1-15(2)10-11-24-13-20-21(16-6-4-3-5-7-16)26-27(25-20)14-17-8-9-18(23)12-19(17)22/h3-9,12,15,24H,10-11,13-14H2,1-2H3
InChIKeyQNSMLTWCBRCXCY-UHFFFAOYSA-N
XLogP4.92
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.90
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-methylbutan-1-amine?
The IUPAC name of N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-methylbutan-1-amine (CID 124825930) is N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-methylbutan-1-amine.
What is the SMILES notation for N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-methylbutan-1-amine?
The canonical SMILES for N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-methylbutan-1-amine is CC(C)CCNCc1nn(Cc2ccc(F)cc2Cl)nc1-c1ccccc1.
What is the InChIKey of N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-methylbutan-1-amine?
The InChIKey is QNSMLTWCBRCXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN4/c1-15(2)10-11-24-13-20-21(16-6-4-3-5-7-16)26-27(25-20)14-17-8-9-18(23)12-19(17)22/h3-9,12,15,24H,10-11,13-14H2,1-2H3.
What are the key properties of N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-methylbutan-1-amine?
N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-methylbutan-1-amine has a molecular weight of 386.90 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-methylbutan-1-amine is sourced from PubChem (CID 124825930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).