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

C11H12F2N4 — CID 61075747

IUPACN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,3-difluoroaniline
SMILESCc1nnc(CNc2cccc(F)c2F)n1C
InChIInChI=1S/C11H12F2N4/c1-7-15-16-10(17(7)2)6-14-9-5-3-4-8(12)11(9)13/h3-5,14H,6H2,1-2H3
InChIKeyFZCSBQFINCDNOQ-UHFFFAOYSA-N
MW238.24 g/mol
LogP2.01
Rot. Bonds3

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

N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,3-difluoroaniline (PubChem CID 61075747) has the molecular formula C11H12F2N4 and a molecular weight of 238.24 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,3-difluoroaniline.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,3-difluoroaniline
PubChem CID61075747
Molecular FormulaC11H12F2N4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,3-difluoroaniline
SMILESCc1nnc(CNc2cccc(F)c2F)n1C
InChIInChI=1S/C11H12F2N4/c1-7-15-16-10(17(7)2)6-14-9-5-3-4-8(12)11(9)13/h3-5,14H,6H2,1-2H3
InChIKeyFZCSBQFINCDNOQ-UHFFFAOYSA-N
XLogP2.01
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6-fluoroaniline
CID 113356631
4-bromo-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-fluoroaniline
CID 43524691
2-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-fluoroaniline
CID 43524804
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-4-methylaniline
CID 43524753
2,4-dichloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline
CID 43524673
3-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline
CID 43524731
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-iodoaniline
CID 43524797
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-fluoro-3-methoxyaniline
CID 114839638
2-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)aniline
CID 63667105
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-iodoaniline
CID 43524796
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methoxy-2-methylaniline
CID 62872974

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,3-difluoroaniline?
The IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,3-difluoroaniline (CID 61075747) is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,3-difluoroaniline.
What is the SMILES notation for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,3-difluoroaniline?
The canonical SMILES for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,3-difluoroaniline is Cc1nnc(CNc2cccc(F)c2F)n1C.
What is the InChIKey of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,3-difluoroaniline?
The InChIKey is FZCSBQFINCDNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N4/c1-7-15-16-10(17(7)2)6-14-9-5-3-4-8(12)11(9)13/h3-5,14H,6H2,1-2H3.
What are the key properties of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,3-difluoroaniline?
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,3-difluoroaniline has a molecular weight of 238.24 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,3-difluoroaniline is sourced from PubChem (CID 61075747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).