N-[3-[(2-chloro-6-fluorophenyl)methyl]phenyl]-1-cyclopentyl-1,2,4-triazol-3-amine

C20H20ClFN4 — CID 11360724

IUPACN-[3-[(2-chloro-6-fluorophenyl)methyl]phenyl]-1-cyclopentyl-1,2,4-triazol-3-amine
SMILESFc1cccc(Cl)c1Cc1cccc(Nc2ncn(C3CCCC3)n2)c1
InChIInChI=1S/C20H20ClFN4/c21-18-9-4-10-19(22)17(18)12-14-5-3-6-15(11-14)24-20-23-13-26(25-20)16-7-1-2-8-16/h3-6,9-11,13,16H,1-2,7-8,12H2,(H,24,25)
InChIKeyIRPPKJNUKQLEHC-UHFFFAOYSA-N
MW370.86 g/mol
LogP5.52
Rot. Bonds5

About N-[3-[(2-chloro-6-fluorophenyl)methyl]phenyl]-1-cyclopentyl-1,2,4-triazol-3-amine

N-[3-[(2-chloro-6-fluorophenyl)methyl]phenyl]-1-cyclopentyl-1,2,4-triazol-3-amine (PubChem CID 11360724) has the molecular formula C20H20ClFN4 and a molecular weight of 370.86 g/mol. Its IUPAC name is N-[3-[(2-chloro-6-fluorophenyl)methyl]phenyl]-1-cyclopentyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-[3-[(2-chloro-6-fluorophenyl)methyl]phenyl]-1-cyclopentyl-1,2,4-triazol-3-amine
PubChem CID11360724
Molecular FormulaC20H20ClFN4
Molecular Weight370.86 g/mol
Exact Mass370.14
IUPAC NameN-[3-[(2-chloro-6-fluorophenyl)methyl]phenyl]-1-cyclopentyl-1,2,4-triazol-3-amine
SMILESFc1cccc(Cl)c1Cc1cccc(Nc2ncn(C3CCCC3)n2)c1
InChIInChI=1S/C20H20ClFN4/c21-18-9-4-10-19(22)17(18)12-14-5-3-6-15(11-14)24-20-23-13-26(25-20)16-7-1-2-8-16/h3-6,9-11,13,16H,1-2,7-8,12H2,(H,24,25)
InChIKeyIRPPKJNUKQLEHC-UHFFFAOYSA-N
XLogP5.52
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.86
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-chloro-6-fluorophenyl)methyl]phenyl]-1-cyclopentyl-1,2,4-triazol-3-amine?
The IUPAC name of N-[3-[(2-chloro-6-fluorophenyl)methyl]phenyl]-1-cyclopentyl-1,2,4-triazol-3-amine (CID 11360724) is N-[3-[(2-chloro-6-fluorophenyl)methyl]phenyl]-1-cyclopentyl-1,2,4-triazol-3-amine.
What is the SMILES notation for N-[3-[(2-chloro-6-fluorophenyl)methyl]phenyl]-1-cyclopentyl-1,2,4-triazol-3-amine?
The canonical SMILES for N-[3-[(2-chloro-6-fluorophenyl)methyl]phenyl]-1-cyclopentyl-1,2,4-triazol-3-amine is Fc1cccc(Cl)c1Cc1cccc(Nc2ncn(C3CCCC3)n2)c1.
What is the InChIKey of N-[3-[(2-chloro-6-fluorophenyl)methyl]phenyl]-1-cyclopentyl-1,2,4-triazol-3-amine?
The InChIKey is IRPPKJNUKQLEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4/c21-18-9-4-10-19(22)17(18)12-14-5-3-6-15(11-14)24-20-23-13-26(25-20)16-7-1-2-8-16/h3-6,9-11,13,16H,1-2,7-8,12H2,(H,24,25).
What are the key properties of N-[3-[(2-chloro-6-fluorophenyl)methyl]phenyl]-1-cyclopentyl-1,2,4-triazol-3-amine?
N-[3-[(2-chloro-6-fluorophenyl)methyl]phenyl]-1-cyclopentyl-1,2,4-triazol-3-amine has a molecular weight of 370.86 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-chloro-6-fluorophenyl)methyl]phenyl]-1-cyclopentyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 11360724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).