1-[4-(difluoromethyl)phenyl]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine

C12H14F2N4 — CID 115523846

IUPAC1-[4-(difluoromethyl)phenyl]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine
SMILESCn1cnnc1CNCc1ccc(C(F)F)cc1
InChIInChI=1S/C12H14F2N4/c1-18-8-16-17-11(18)7-15-6-9-2-4-10(5-3-9)12(13)14/h2-5,8,12,15H,6-7H2,1H3
InChIKeyXNBHRAGVUGHKEX-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.04
Rot. Bonds5

About 1-[4-(difluoromethyl)phenyl]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine

1-[4-(difluoromethyl)phenyl]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine (PubChem CID 115523846) has the molecular formula C12H14F2N4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 1-[4-(difluoromethyl)phenyl]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[4-(difluoromethyl)phenyl]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine
PubChem CID115523846
Molecular FormulaC12H14F2N4
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name1-[4-(difluoromethyl)phenyl]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine
SMILESCn1cnnc1CNCc1ccc(C(F)F)cc1
InChIInChI=1S/C12H14F2N4/c1-18-8-16-17-11(18)7-15-6-9-2-4-10(5-3-9)12(13)14/h2-5,8,12,15H,6-7H2,1H3
InChIKeyXNBHRAGVUGHKEX-UHFFFAOYSA-N
XLogP2.04
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-(4-propan-2-yloxyphenyl)methanamine
CID 54893446
N-[(4-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63328885
N'-hydroxy-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzenecarboximidamide
CID 77028438
1-(4-bromo-3-methylphenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 66472217
1-(1-ethylpyrrol-3-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 66415171
N-[(4-tert-butylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63328712
1-isoquinolin-6-yl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 107038081
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-(3-phenylphenyl)methanamine
CID 47059707
1-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 62096870
1-(3,4-difluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethanol
CID 62119737
1-(5-methyl-3-pyridinyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 102880827
1-(4-chlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethanol
CID 62118821

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethyl)phenyl]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine?
The IUPAC name of 1-[4-(difluoromethyl)phenyl]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine (CID 115523846) is 1-[4-(difluoromethyl)phenyl]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine.
What is the SMILES notation for 1-[4-(difluoromethyl)phenyl]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine?
The canonical SMILES for 1-[4-(difluoromethyl)phenyl]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine is Cn1cnnc1CNCc1ccc(C(F)F)cc1.
What is the InChIKey of 1-[4-(difluoromethyl)phenyl]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine?
The InChIKey is XNBHRAGVUGHKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N4/c1-18-8-16-17-11(18)7-15-6-9-2-4-10(5-3-9)12(13)14/h2-5,8,12,15H,6-7H2,1H3.
What are the key properties of 1-[4-(difluoromethyl)phenyl]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine?
1-[4-(difluoromethyl)phenyl]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine has a molecular weight of 252.27 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethyl)phenyl]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine is sourced from PubChem (CID 115523846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).