7-[4-(3-fluoropropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine

C14H13FN4O — CID 3725345

IUPAC7-[4-(3-fluoropropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFCCCOc1ccc(-c2ccnc3ncnn23)cc1
InChIInChI=1S/C14H13FN4O/c15-7-1-9-20-12-4-2-11(3-5-12)13-6-8-16-14-17-10-18-19(13)14/h2-6,8,10H,1,7,9H2
InChIKeyLBKFKBVTQDZKOH-UHFFFAOYSA-N
MW272.28 g/mol
LogP2.53
Rot. Bonds5

About 7-[4-(3-fluoropropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine

7-[4-(3-fluoropropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 3725345) has the molecular formula C14H13FN4O and a molecular weight of 272.28 g/mol. Its IUPAC name is 7-[4-(3-fluoropropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[4-(3-fluoropropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID3725345
Molecular FormulaC14H13FN4O
Molecular Weight272.28 g/mol
Exact Mass272.11
IUPAC Name7-[4-(3-fluoropropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFCCCOc1ccc(-c2ccnc3ncnn23)cc1
InChIInChI=1S/C14H13FN4O/c15-7-1-9-20-12-4-2-11(3-5-12)13-6-8-16-14-17-10-18-19(13)14/h2-6,8,10H,1,7,9H2
InChIKeyLBKFKBVTQDZKOH-UHFFFAOYSA-N
XLogP2.53
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(3-fluoropropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[4-(3-fluoropropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 3725345) is 7-[4-(3-fluoropropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[4-(3-fluoropropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[4-(3-fluoropropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine is FCCCOc1ccc(-c2ccnc3ncnn23)cc1.
What is the InChIKey of 7-[4-(3-fluoropropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is LBKFKBVTQDZKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O/c15-7-1-9-20-12-4-2-11(3-5-12)13-6-8-16-14-17-10-18-19(13)14/h2-6,8,10H,1,7,9H2.
What are the key properties of 7-[4-(3-fluoropropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
7-[4-(3-fluoropropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 272.28 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(3-fluoropropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 3725345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).