2-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(5-fluoro-3-pyridinyl)benzonitrile

C21H21FN6 — CID 170946440

IUPAC2-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(5-fluoro-3-pyridinyl)benzonitrile
SMILESCc1nnc(C2CCN(c3c(C#N)cccc3-c3cncc(F)c3)CC2)n1C
InChIInChI=1S/C21H21FN6/c1-14-25-26-21(27(14)2)15-6-8-28(9-7-15)20-16(11-23)4-3-5-19(20)17-10-18(22)13-24-12-17/h3-5,10,12-13,15H,6-9H2,1-2H3
InChIKeyZWMBTRUOKBVDRF-UHFFFAOYSA-N
MW376.44 g/mol
LogP3.58
Rot. Bonds3

About 2-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(5-fluoro-3-pyridinyl)benzonitrile

2-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(5-fluoro-3-pyridinyl)benzonitrile (PubChem CID 170946440) has the molecular formula C21H21FN6 and a molecular weight of 376.44 g/mol. Its IUPAC name is 2-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(5-fluoro-3-pyridinyl)benzonitrile.

Molecular Properties

Compound Name2-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(5-fluoro-3-pyridinyl)benzonitrile
PubChem CID170946440
Molecular FormulaC21H21FN6
Molecular Weight376.44 g/mol
Exact Mass376.18
IUPAC Name2-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(5-fluoro-3-pyridinyl)benzonitrile
SMILESCc1nnc(C2CCN(c3c(C#N)cccc3-c3cncc(F)c3)CC2)n1C
InChIInChI=1S/C21H21FN6/c1-14-25-26-21(27(14)2)15-6-8-28(9-7-15)20-16(11-23)4-3-5-19(20)17-10-18(22)13-24-12-17/h3-5,10,12-13,15H,6-9H2,1-2H3
InChIKeyZWMBTRUOKBVDRF-UHFFFAOYSA-N
XLogP3.58
TPSA70.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(5-fluoro-3-pyridinyl)benzonitrile?
The IUPAC name of 2-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(5-fluoro-3-pyridinyl)benzonitrile (CID 170946440) is 2-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(5-fluoro-3-pyridinyl)benzonitrile.
What is the SMILES notation for 2-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(5-fluoro-3-pyridinyl)benzonitrile?
The canonical SMILES for 2-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(5-fluoro-3-pyridinyl)benzonitrile is Cc1nnc(C2CCN(c3c(C#N)cccc3-c3cncc(F)c3)CC2)n1C.
What is the InChIKey of 2-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(5-fluoro-3-pyridinyl)benzonitrile?
The InChIKey is ZWMBTRUOKBVDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6/c1-14-25-26-21(27(14)2)15-6-8-28(9-7-15)20-16(11-23)4-3-5-19(20)17-10-18(22)13-24-12-17/h3-5,10,12-13,15H,6-9H2,1-2H3.
What are the key properties of 2-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(5-fluoro-3-pyridinyl)benzonitrile?
2-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(5-fluoro-3-pyridinyl)benzonitrile has a molecular weight of 376.44 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(5-fluoro-3-pyridinyl)benzonitrile is sourced from PubChem (CID 170946440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).