2-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)-5-fluoroaniline

C14H17FN4 — CID 61360957

IUPAC2-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)-5-fluoroaniline
SMILESCc1nnc(-c2ccc(F)cc2N)n1C1CCCC1
InChIInChI=1S/C14H17FN4/c1-9-17-18-14(19(9)11-4-2-3-5-11)12-7-6-10(15)8-13(12)16/h6-8,11H,2-5,16H2,1H3
InChIKeyWLHDATWBUPKBLV-UHFFFAOYSA-N
MW260.32 g/mol
LogP3.09
Rot. Bonds2

About 2-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)-5-fluoroaniline

2-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)-5-fluoroaniline (PubChem CID 61360957) has the molecular formula C14H17FN4 and a molecular weight of 260.32 g/mol. Its IUPAC name is 2-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)-5-fluoroaniline.

Molecular Properties

Compound Name2-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)-5-fluoroaniline
PubChem CID61360957
Molecular FormulaC14H17FN4
Molecular Weight260.32 g/mol
Exact Mass260.14
IUPAC Name2-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)-5-fluoroaniline
SMILESCc1nnc(-c2ccc(F)cc2N)n1C1CCCC1
InChIInChI=1S/C14H17FN4/c1-9-17-18-14(19(9)11-4-2-3-5-11)12-7-6-10(15)8-13(12)16/h6-8,11H,2-5,16H2,1H3
InChIKeyWLHDATWBUPKBLV-UHFFFAOYSA-N
XLogP3.09
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}aniline
CID 746455
3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}aniline
CID 2113244
3-(4-Methyl-4H-1,2,4-triazol-3-yl)aniline
CID 599521
4-(4-Methyl-4H-1,2,4-Triazol-3-Yl)Aniline
CID 2794785
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]aniline
CID 9840212
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)aniline
CID 9903932
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(2,5-dimethyl-1,2,4-triazol-3-yl)aniline
CID 22493225
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(2-ethyl-1,2,4-triazol-3-yl)aniline
CID 22493263
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(2-propyl-1,2,4-triazol-3-yl)aniline
CID 22493265
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(1-methyl-1H-1,2,4-triazol-5-yl)aniline
CID 22493343
2-(2-butyl-1,2,4-triazol-3-yl)-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)aniline
CID 22493367
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 22493408

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)-5-fluoroaniline?
The IUPAC name of 2-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)-5-fluoroaniline (CID 61360957) is 2-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)-5-fluoroaniline.
What is the SMILES notation for 2-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)-5-fluoroaniline?
The canonical SMILES for 2-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)-5-fluoroaniline is Cc1nnc(-c2ccc(F)cc2N)n1C1CCCC1.
What is the InChIKey of 2-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)-5-fluoroaniline?
The InChIKey is WLHDATWBUPKBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4/c1-9-17-18-14(19(9)11-4-2-3-5-11)12-7-6-10(15)8-13(12)16/h6-8,11H,2-5,16H2,1H3.
What are the key properties of 2-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)-5-fluoroaniline?
2-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)-5-fluoroaniline has a molecular weight of 260.32 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)-5-fluoroaniline is sourced from PubChem (CID 61360957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).