1-[2-[4-(5-fluoro-2-pyrazol-1-ylphenyl)triazol-1-yl]ethyl]-3,5-dimethyl-1,2,4-triazole

C17H17FN8 — CID 72844147

IUPAC1-[2-[4-(5-fluoro-2-pyrazol-1-ylphenyl)triazol-1-yl]ethyl]-3,5-dimethyl-1,2,4-triazole
SMILESCc1nc(C)n(CCn2cc(-c3cc(F)ccc3-n3cccn3)nn2)n1
InChIInChI=1S/C17H17FN8/c1-12-20-13(2)25(22-12)9-8-24-11-16(21-23-24)15-10-14(18)4-5-17(15)26-7-3-6-19-26/h3-7,10-11H,8-9H2,1-2H3
InChIKeyMFKPBRLPVSXVMG-UHFFFAOYSA-N
MW352.38 g/mol
LogP2.18
Rot. Bonds5

About 1-[2-[4-(5-fluoro-2-pyrazol-1-ylphenyl)triazol-1-yl]ethyl]-3,5-dimethyl-1,2,4-triazole

1-[2-[4-(5-fluoro-2-pyrazol-1-ylphenyl)triazol-1-yl]ethyl]-3,5-dimethyl-1,2,4-triazole (PubChem CID 72844147) has the molecular formula C17H17FN8 and a molecular weight of 352.38 g/mol. Its IUPAC name is 1-[2-[4-(5-fluoro-2-pyrazol-1-ylphenyl)triazol-1-yl]ethyl]-3,5-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name1-[2-[4-(5-fluoro-2-pyrazol-1-ylphenyl)triazol-1-yl]ethyl]-3,5-dimethyl-1,2,4-triazole
PubChem CID72844147
Molecular FormulaC17H17FN8
Molecular Weight352.38 g/mol
Exact Mass352.16
IUPAC Name1-[2-[4-(5-fluoro-2-pyrazol-1-ylphenyl)triazol-1-yl]ethyl]-3,5-dimethyl-1,2,4-triazole
SMILESCc1nc(C)n(CCn2cc(-c3cc(F)ccc3-n3cccn3)nn2)n1
InChIInChI=1S/C17H17FN8/c1-12-20-13(2)25(22-12)9-8-24-11-16(21-23-24)15-10-14(18)4-5-17(15)26-7-3-6-19-26/h3-7,10-11H,8-9H2,1-2H3
InChIKeyMFKPBRLPVSXVMG-UHFFFAOYSA-N
XLogP2.18
TPSA79.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(5-fluoro-2-pyrazol-1-ylphenyl)triazol-1-yl]ethyl]-3,5-dimethyl-1,2,4-triazole?
The IUPAC name of 1-[2-[4-(5-fluoro-2-pyrazol-1-ylphenyl)triazol-1-yl]ethyl]-3,5-dimethyl-1,2,4-triazole (CID 72844147) is 1-[2-[4-(5-fluoro-2-pyrazol-1-ylphenyl)triazol-1-yl]ethyl]-3,5-dimethyl-1,2,4-triazole.
What is the SMILES notation for 1-[2-[4-(5-fluoro-2-pyrazol-1-ylphenyl)triazol-1-yl]ethyl]-3,5-dimethyl-1,2,4-triazole?
The canonical SMILES for 1-[2-[4-(5-fluoro-2-pyrazol-1-ylphenyl)triazol-1-yl]ethyl]-3,5-dimethyl-1,2,4-triazole is Cc1nc(C)n(CCn2cc(-c3cc(F)ccc3-n3cccn3)nn2)n1.
What is the InChIKey of 1-[2-[4-(5-fluoro-2-pyrazol-1-ylphenyl)triazol-1-yl]ethyl]-3,5-dimethyl-1,2,4-triazole?
The InChIKey is MFKPBRLPVSXVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN8/c1-12-20-13(2)25(22-12)9-8-24-11-16(21-23-24)15-10-14(18)4-5-17(15)26-7-3-6-19-26/h3-7,10-11H,8-9H2,1-2H3.
What are the key properties of 1-[2-[4-(5-fluoro-2-pyrazol-1-ylphenyl)triazol-1-yl]ethyl]-3,5-dimethyl-1,2,4-triazole?
1-[2-[4-(5-fluoro-2-pyrazol-1-ylphenyl)triazol-1-yl]ethyl]-3,5-dimethyl-1,2,4-triazole has a molecular weight of 352.38 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(5-fluoro-2-pyrazol-1-ylphenyl)triazol-1-yl]ethyl]-3,5-dimethyl-1,2,4-triazole is sourced from PubChem (CID 72844147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).