3-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(1,2,4-triazol-1-yl)aniline

C13H11ClF2N6 — CID 71973366

IUPAC3-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(1,2,4-triazol-1-yl)aniline
SMILESFC(F)n1ccnc1CNc1ccc(-n2cncn2)c(Cl)c1
InChIInChI=1S/C13H11ClF2N6/c14-10-5-9(1-2-11(10)22-8-17-7-20-22)19-6-12-18-3-4-21(12)13(15)16/h1-5,7-8,13,19H,6H2
InChIKeyBFTHTYZSHXEDTD-UHFFFAOYSA-N
MW324.72 g/mol
LogP3.12
Rot. Bonds5

About 3-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(1,2,4-triazol-1-yl)aniline

3-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(1,2,4-triazol-1-yl)aniline (PubChem CID 71973366) has the molecular formula C13H11ClF2N6 and a molecular weight of 324.72 g/mol. Its IUPAC name is 3-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound Name3-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(1,2,4-triazol-1-yl)aniline
PubChem CID71973366
Molecular FormulaC13H11ClF2N6
Molecular Weight324.72 g/mol
Exact Mass324.07
IUPAC Name3-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(1,2,4-triazol-1-yl)aniline
SMILESFC(F)n1ccnc1CNc1ccc(-n2cncn2)c(Cl)c1
InChIInChI=1S/C13H11ClF2N6/c14-10-5-9(1-2-11(10)22-8-17-7-20-22)19-6-12-18-3-4-21(12)13(15)16/h1-5,7-8,13,19H,6H2
InChIKeyBFTHTYZSHXEDTD-UHFFFAOYSA-N
XLogP3.12
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.72
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of 3-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(1,2,4-triazol-1-yl)aniline (CID 71973366) is 3-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for 3-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for 3-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(1,2,4-triazol-1-yl)aniline is FC(F)n1ccnc1CNc1ccc(-n2cncn2)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(1,2,4-triazol-1-yl)aniline?
The InChIKey is BFTHTYZSHXEDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF2N6/c14-10-5-9(1-2-11(10)22-8-17-7-20-22)19-6-12-18-3-4-21(12)13(15)16/h1-5,7-8,13,19H,6H2.
What are the key properties of 3-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(1,2,4-triazol-1-yl)aniline?
3-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(1,2,4-triazol-1-yl)aniline has a molecular weight of 324.72 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 71973366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).