N-[[4-(difluoromethyl)phenyl]methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine

C13H16F2N4 — CID 115524023

IUPACN-[[4-(difluoromethyl)phenyl]methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
SMILESFC(F)c1ccc(CNCCCc2ncn[nH]2)cc1
InChIInChI=1S/C13H16F2N4/c14-13(15)11-5-3-10(4-6-11)8-16-7-1-2-12-17-9-18-19-12/h3-6,9,13,16H,1-2,7-8H2,(H,17,18,19)
InChIKeyWEFRVPFSLDWFOM-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.46
Rot. Bonds7

About N-[[4-(difluoromethyl)phenyl]methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine

N-[[4-(difluoromethyl)phenyl]methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine (PubChem CID 115524023) has the molecular formula C13H16F2N4 and a molecular weight of 266.30 g/mol. Its IUPAC name is N-[[4-(difluoromethyl)phenyl]methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine.

Molecular Properties

Compound NameN-[[4-(difluoromethyl)phenyl]methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
PubChem CID115524023
Molecular FormulaC13H16F2N4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC NameN-[[4-(difluoromethyl)phenyl]methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
SMILESFC(F)c1ccc(CNCCCc2ncn[nH]2)cc1
InChIInChI=1S/C13H16F2N4/c14-13(15)11-5-3-10(4-6-11)8-16-7-1-2-12-17-9-18-19-12/h3-6,9,13,16H,1-2,7-8H2,(H,17,18,19)
InChIKeyWEFRVPFSLDWFOM-UHFFFAOYSA-N
XLogP2.46
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[3-(1H-1,2,4-triazol-5-yl)propylamino]methyl]phenoxy]acetamide
CID 64547110
N-(pyridin-4-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64546351
N,N-dimethyl-4-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]aniline
CID 64546774
N-[(4-methoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64545961
N-[(4-nitrophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64548496
N,N-diethyl-4-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]aniline
CID 64546177
N-[(2,5-dimethylphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64518197
N-[(4-pentoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64547531
3-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
CID 64548497
N-[(2-methyl-1H-imidazol-5-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64547501
N-[(3-methylthiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64518387
N-[(4-bromo-3-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 81002911

Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethyl)phenyl]methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The IUPAC name of N-[[4-(difluoromethyl)phenyl]methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine (CID 115524023) is N-[[4-(difluoromethyl)phenyl]methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine.
What is the SMILES notation for N-[[4-(difluoromethyl)phenyl]methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The canonical SMILES for N-[[4-(difluoromethyl)phenyl]methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine is FC(F)c1ccc(CNCCCc2ncn[nH]2)cc1.
What is the InChIKey of N-[[4-(difluoromethyl)phenyl]methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The InChIKey is WEFRVPFSLDWFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N4/c14-13(15)11-5-3-10(4-6-11)8-16-7-1-2-12-17-9-18-19-12/h3-6,9,13,16H,1-2,7-8H2,(H,17,18,19).
What are the key properties of N-[[4-(difluoromethyl)phenyl]methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
N-[[4-(difluoromethyl)phenyl]methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine has a molecular weight of 266.30 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethyl)phenyl]methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine is sourced from PubChem (CID 115524023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).