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

C11H12ClFN4 — CID 43524804

IUPAC2-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-fluoroaniline
SMILESCc1nnc(CNc2ccc(F)cc2Cl)n1C
InChIInChI=1S/C11H12ClFN4/c1-7-15-16-11(17(7)2)6-14-10-4-3-8(13)5-9(10)12/h3-5,14H,6H2,1-2H3
InChIKeyBFSOWUBDKNKRIF-UHFFFAOYSA-N
MW254.70 g/mol
LogP2.53
Rot. Bonds3

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

2-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-fluoroaniline (PubChem CID 43524804) has the molecular formula C11H12ClFN4 and a molecular weight of 254.70 g/mol. Its IUPAC name is 2-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-fluoroaniline.

Molecular Properties

Compound Name2-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-fluoroaniline
PubChem CID43524804
Molecular FormulaC11H12ClFN4
Molecular Weight254.70 g/mol
Exact Mass254.07
IUPAC Name2-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-fluoroaniline
SMILESCc1nnc(CNc2ccc(F)cc2Cl)n1C
InChIInChI=1S/C11H12ClFN4/c1-7-15-16-11(17(7)2)6-14-10-4-3-8(13)5-9(10)12/h3-5,14H,6H2,1-2H3
InChIKeyBFSOWUBDKNKRIF-UHFFFAOYSA-N
XLogP2.53
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 ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-dichloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline
CID 43524673
2-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)aniline
CID 63667105
4-bromo-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-fluoroaniline
CID 43524691
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,3-difluoroaniline
CID 61075747
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methoxy-2-methylaniline
CID 62872974
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-4-methylaniline
CID 43524753
3-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline
CID 43524731
2-chloro-4-fluoro-N-[(6-methyl-3-pyridinyl)methyl]aniline
CID 104821823
2-chloro-N-[(2-chlorophenyl)methyl]-4-fluoroaniline
CID 28878906
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methylsulfanylaniline
CID 43524681
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-propan-2-ylaniline
CID 43524706
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-fluoro-3-methoxyaniline
CID 114839638

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-fluoroaniline?
The IUPAC name of 2-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-fluoroaniline (CID 43524804) is 2-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-fluoroaniline.
What is the SMILES notation for 2-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-fluoroaniline?
The canonical SMILES for 2-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-fluoroaniline is Cc1nnc(CNc2ccc(F)cc2Cl)n1C.
What is the InChIKey of 2-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-fluoroaniline?
The InChIKey is BFSOWUBDKNKRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN4/c1-7-15-16-11(17(7)2)6-14-10-4-3-8(13)5-9(10)12/h3-5,14H,6H2,1-2H3.
What are the key properties of 2-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-fluoroaniline?
2-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-fluoroaniline has a molecular weight of 254.70 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-fluoroaniline is sourced from PubChem (CID 43524804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).