4-[5-(difluoromethyl)-1-propan-2-yl-1,2,4-triazol-3-yl]phenol

C12H13F2N3O — CID 146533125

IUPAC4-[5-(difluoromethyl)-1-propan-2-yl-1,2,4-triazol-3-yl]phenol
SMILESCC(C)n1nc(-c2ccc(O)cc2)nc1C(F)F
InChIInChI=1S/C12H13F2N3O/c1-7(2)17-12(10(13)14)15-11(16-17)8-3-5-9(18)6-4-8/h3-7,10,18H,1-2H3
InChIKeyHJROMTZRTNSSEY-UHFFFAOYSA-N
MW253.25 g/mol
LogP3.17
Rot. Bonds3

About 4-[5-(difluoromethyl)-1-propan-2-yl-1,2,4-triazol-3-yl]phenol

4-[5-(difluoromethyl)-1-propan-2-yl-1,2,4-triazol-3-yl]phenol (PubChem CID 146533125) has the molecular formula C12H13F2N3O and a molecular weight of 253.25 g/mol. Its IUPAC name is 4-[5-(difluoromethyl)-1-propan-2-yl-1,2,4-triazol-3-yl]phenol.

Molecular Properties

Compound Name4-[5-(difluoromethyl)-1-propan-2-yl-1,2,4-triazol-3-yl]phenol
PubChem CID146533125
Molecular FormulaC12H13F2N3O
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name4-[5-(difluoromethyl)-1-propan-2-yl-1,2,4-triazol-3-yl]phenol
SMILESCC(C)n1nc(-c2ccc(O)cc2)nc1C(F)F
InChIInChI=1S/C12H13F2N3O/c1-7(2)17-12(10(13)14)15-11(16-17)8-3-5-9(18)6-4-8/h3-7,10,18H,1-2H3
InChIKeyHJROMTZRTNSSEY-UHFFFAOYSA-N
XLogP3.17
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-amino-5-(4-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]benzenol
CID 2768020
4-(4H-1,2,4-triazol-3-yl)phenol
CID 135636849
2-{1-[2-(diethylamino)ethyl]-3-methyl-1H-1,2,4-triazol-5-yl}phenol
CID 1251433
4-(4-Methyl-5-methylsulfanyl-4H-[1,2,4]triazol-3-yl)-phenol
CID 649850
(E)-2-[[4-[5-(difluoromethyl)-1-propan-2-yl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine
CID 146512018
(E)-2-[[4-[5-(difluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine
CID 146512151
(Z)-2-[[4-[5-(difluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine
CID 162369078
(Z)-2-[[4-[5-(difluoromethyl)-1-propan-2-yl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine
CID 162369086
3-[5-(3-Hydroxyphenyl)-1-methyl-1H-1,2,4-triazol-3-yl]phenol
CID 25093383
3-[5-(4-Hydroxyphenyl)-1-methyl-1H-1,2,4-triazol-3-yl]phenol
CID 135899473
4-[5-(3-Hydroxyphenyl)-1-methyl-1H-1,2,4-triazol-3-yl]phenol
CID 135899474
4-[5-(4-Hydroxyphenyl)-1-methyl-1H-1,2,4-triazol-3-yl]phenol
CID 135899490

Frequently Asked Questions

What is the IUPAC name of 4-[5-(difluoromethyl)-1-propan-2-yl-1,2,4-triazol-3-yl]phenol?
The IUPAC name of 4-[5-(difluoromethyl)-1-propan-2-yl-1,2,4-triazol-3-yl]phenol (CID 146533125) is 4-[5-(difluoromethyl)-1-propan-2-yl-1,2,4-triazol-3-yl]phenol.
What is the SMILES notation for 4-[5-(difluoromethyl)-1-propan-2-yl-1,2,4-triazol-3-yl]phenol?
The canonical SMILES for 4-[5-(difluoromethyl)-1-propan-2-yl-1,2,4-triazol-3-yl]phenol is CC(C)n1nc(-c2ccc(O)cc2)nc1C(F)F.
What is the InChIKey of 4-[5-(difluoromethyl)-1-propan-2-yl-1,2,4-triazol-3-yl]phenol?
The InChIKey is HJROMTZRTNSSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O/c1-7(2)17-12(10(13)14)15-11(16-17)8-3-5-9(18)6-4-8/h3-7,10,18H,1-2H3.
What are the key properties of 4-[5-(difluoromethyl)-1-propan-2-yl-1,2,4-triazol-3-yl]phenol?
4-[5-(difluoromethyl)-1-propan-2-yl-1,2,4-triazol-3-yl]phenol has a molecular weight of 253.25 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(difluoromethyl)-1-propan-2-yl-1,2,4-triazol-3-yl]phenol is sourced from PubChem (CID 146533125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).