5-[(4-fluorophenyl)methyl]-3-propan-2-yl-1H-1,2,4-triazole

C12H14FN3 — CID 61337115

IUPAC5-[(4-fluorophenyl)methyl]-3-propan-2-yl-1H-1,2,4-triazole
SMILESCC(C)c1n[nH]c(Cc2ccc(F)cc2)n1
InChIInChI=1S/C12H14FN3/c1-8(2)12-14-11(15-16-12)7-9-3-5-10(13)6-4-9/h3-6,8H,7H2,1-2H3,(H,14,15,16)
InChIKeyLYMQHMHVEMBTHP-UHFFFAOYSA-N
MW219.26 g/mol
LogP2.66
Rot. Bonds3

About 5-[(4-fluorophenyl)methyl]-3-propan-2-yl-1H-1,2,4-triazole

5-[(4-fluorophenyl)methyl]-3-propan-2-yl-1H-1,2,4-triazole (PubChem CID 61337115) has the molecular formula C12H14FN3 and a molecular weight of 219.26 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-3-propan-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-3-propan-2-yl-1H-1,2,4-triazole
PubChem CID61337115
Molecular FormulaC12H14FN3
Molecular Weight219.26 g/mol
Exact Mass219.12
IUPAC Name5-[(4-fluorophenyl)methyl]-3-propan-2-yl-1H-1,2,4-triazole
SMILESCC(C)c1n[nH]c(Cc2ccc(F)cc2)n1
InChIInChI=1S/C12H14FN3/c1-8(2)12-14-11(15-16-12)7-9-3-5-10(13)6-4-9/h3-6,8H,7H2,1-2H3,(H,14,15,16)
InChIKeyLYMQHMHVEMBTHP-UHFFFAOYSA-N
XLogP2.66
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]phenyl]benzoic acid
CID 19750753
[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]methanol
CID 79600715
2-fluoro-5-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]aniline
CID 82480263
ethane;5-ethyl-3-propan-2-yl-1H-1,2,4-triazole
CID 153344049
5-[(2-bromophenyl)methyl]-3-propan-2-yl-1H-1,2,4-triazole
CID 82489305
(S)-(4-fluorophenyl)-[5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine
CID 97287115
1-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propan-2-amine
CID 61337752
4-[3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propyl]aniline
CID 96662513
3-fluoro-N-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]aniline
CID 53264398
5-[(4-fluorophenyl)methyl]-3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole
CID 167966325
N,N-dimethyl-1-[5-[(4-propan-2-ylphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine
CID 167803897
(S)-(5-ethyl-1H-1,2,4-triazol-3-yl)-(4-fluorophenyl)methanamine
CID 97287121

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-3-propan-2-yl-1H-1,2,4-triazole?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-3-propan-2-yl-1H-1,2,4-triazole (CID 61337115) is 5-[(4-fluorophenyl)methyl]-3-propan-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-3-propan-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-3-propan-2-yl-1H-1,2,4-triazole is CC(C)c1n[nH]c(Cc2ccc(F)cc2)n1.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-3-propan-2-yl-1H-1,2,4-triazole?
The InChIKey is LYMQHMHVEMBTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3/c1-8(2)12-14-11(15-16-12)7-9-3-5-10(13)6-4-9/h3-6,8H,7H2,1-2H3,(H,14,15,16).
What are the key properties of 5-[(4-fluorophenyl)methyl]-3-propan-2-yl-1H-1,2,4-triazole?
5-[(4-fluorophenyl)methyl]-3-propan-2-yl-1H-1,2,4-triazole has a molecular weight of 219.26 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-3-propan-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 61337115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).