3-[1-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]triazol-4-yl]phenol

C18H16FN5O — CID 56718648

IUPAC3-[1-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]triazol-4-yl]phenol
SMILESOc1cccc(-c2cn(CCCc3nc4ccc(F)cc4[nH]3)nn2)c1
InChIInChI=1S/C18H16FN5O/c19-13-6-7-15-16(10-13)21-18(20-15)5-2-8-24-11-17(22-23-24)12-3-1-4-14(25)9-12/h1,3-4,6-7,9-11,25H,2,5,8H2,(H,20,21)
InChIKeyATRCCVCEMXILLY-UHFFFAOYSA-N
MW337.36 g/mol
LogP3.30
Rot. Bonds5

About 3-[1-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]triazol-4-yl]phenol

3-[1-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]triazol-4-yl]phenol (PubChem CID 56718648) has the molecular formula C18H16FN5O and a molecular weight of 337.36 g/mol. Its IUPAC name is 3-[1-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]triazol-4-yl]phenol.

Molecular Properties

Compound Name3-[1-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]triazol-4-yl]phenol
PubChem CID56718648
Molecular FormulaC18H16FN5O
Molecular Weight337.36 g/mol
Exact Mass337.13
IUPAC Name3-[1-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]triazol-4-yl]phenol
SMILESOc1cccc(-c2cn(CCCc3nc4ccc(F)cc4[nH]3)nn2)c1
InChIInChI=1S/C18H16FN5O/c19-13-6-7-15-16(10-13)21-18(20-15)5-2-8-24-11-17(22-23-24)12-3-1-4-14(25)9-12/h1,3-4,6-7,9-11,25H,2,5,8H2,(H,20,21)
InChIKeyATRCCVCEMXILLY-UHFFFAOYSA-N
XLogP3.30
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Sb-202190
CID 5169
3-(1H-Benzoimidazol-2-yl)-phenol
CID 763204
3-[2-Phenyl-4-(Pyridin-4-Yl)-1h-Imidazol-5-Yl]phenol
CID 10638921
3-{5H-pyrrolo[2,3-b]pyrazin-6-yl}phenol
CID 6538769
3-[3-(7-Amino-2-phenylpyrazolo[4,3-d]pyrimidin-5-yl)propyl]phenol
CID 118708239
4-[4-phenyl-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-2-yl]phenol
CID 137638482
EAPB-0503 metabolite M'5
CID 44224744
3-[6-[(4-Fluorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]phenol
CID 44530402
6-[1-[2-(3-methoxyphenyl)ethyl]triazol-4-yl]-1H-benzimidazole
CID 53378966
3-(3-Indolylmethyl)-6-(3-hydroxylphenyl)[1,2,4]triazolo[4,3-b][1,2,4]triazine
CID 57406046
4-fluoro-2-[3-[(5-fluoro-1H-indol-2-yl)methyl]imidazol-4-yl]phenol
CID 142619909
2-[3-[(5-fluoro-1H-indol-2-yl)methyl]imidazol-4-yl]phenol
CID 142619931

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]triazol-4-yl]phenol?
The IUPAC name of 3-[1-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]triazol-4-yl]phenol (CID 56718648) is 3-[1-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]triazol-4-yl]phenol.
What is the SMILES notation for 3-[1-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]triazol-4-yl]phenol?
The canonical SMILES for 3-[1-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]triazol-4-yl]phenol is Oc1cccc(-c2cn(CCCc3nc4ccc(F)cc4[nH]3)nn2)c1.
What is the InChIKey of 3-[1-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]triazol-4-yl]phenol?
The InChIKey is ATRCCVCEMXILLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O/c19-13-6-7-15-16(10-13)21-18(20-15)5-2-8-24-11-17(22-23-24)12-3-1-4-14(25)9-12/h1,3-4,6-7,9-11,25H,2,5,8H2,(H,20,21).
What are the key properties of 3-[1-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]triazol-4-yl]phenol?
3-[1-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]triazol-4-yl]phenol has a molecular weight of 337.36 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]triazol-4-yl]phenol is sourced from PubChem (CID 56718648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).