N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-2-(1,2,4-triazol-4-yl)ethanamine

C14H15ClFN7 — CID 75502334

IUPACN-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-2-(1,2,4-triazol-4-yl)ethanamine
SMILESCN(CCn1cnnc1)Cc1cn(-c2ccc(F)c(Cl)c2)nn1
InChIInChI=1S/C14H15ClFN7/c1-21(4-5-22-9-17-18-10-22)7-11-8-23(20-19-11)12-2-3-14(16)13(15)6-12/h2-3,6,8-10H,4-5,7H2,1H3
InChIKeyBOHIGSWAHYAWKH-UHFFFAOYSA-N
MW335.77 g/mol
LogP1.78
Rot. Bonds6

About N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-2-(1,2,4-triazol-4-yl)ethanamine

N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-2-(1,2,4-triazol-4-yl)ethanamine (PubChem CID 75502334) has the molecular formula C14H15ClFN7 and a molecular weight of 335.77 g/mol. Its IUPAC name is N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-2-(1,2,4-triazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-2-(1,2,4-triazol-4-yl)ethanamine
PubChem CID75502334
Molecular FormulaC14H15ClFN7
Molecular Weight335.77 g/mol
Exact Mass335.11
IUPAC NameN-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-2-(1,2,4-triazol-4-yl)ethanamine
SMILESCN(CCn1cnnc1)Cc1cn(-c2ccc(F)c(Cl)c2)nn1
InChIInChI=1S/C14H15ClFN7/c1-21(4-5-22-9-17-18-10-22)7-11-8-23(20-19-11)12-2-3-14(16)13(15)6-12/h2-3,6,8-10H,4-5,7H2,1H3
InChIKeyBOHIGSWAHYAWKH-UHFFFAOYSA-N
XLogP1.78
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.77
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-2-(1,2,4-triazol-4-yl)ethanamine?
The IUPAC name of N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-2-(1,2,4-triazol-4-yl)ethanamine (CID 75502334) is N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-2-(1,2,4-triazol-4-yl)ethanamine.
What is the SMILES notation for N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-2-(1,2,4-triazol-4-yl)ethanamine?
The canonical SMILES for N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-2-(1,2,4-triazol-4-yl)ethanamine is CN(CCn1cnnc1)Cc1cn(-c2ccc(F)c(Cl)c2)nn1.
What is the InChIKey of N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-2-(1,2,4-triazol-4-yl)ethanamine?
The InChIKey is BOHIGSWAHYAWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFN7/c1-21(4-5-22-9-17-18-10-22)7-11-8-23(20-19-11)12-2-3-14(16)13(15)6-12/h2-3,6,8-10H,4-5,7H2,1H3.
What are the key properties of N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-2-(1,2,4-triazol-4-yl)ethanamine?
N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-2-(1,2,4-triazol-4-yl)ethanamine has a molecular weight of 335.77 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-2-(1,2,4-triazol-4-yl)ethanamine is sourced from PubChem (CID 75502334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).