1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-fluoropyrrole-2-carbonitrile

C22H26FN5 — CID 10317583

IUPAC1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-fluoropyrrole-2-carbonitrile
SMILESCCCCc1nc(CCCC)n(Cc2ccc(-n3c(F)ccc3C#N)cc2)n1
InChIInChI=1S/C22H26FN5/c1-3-5-7-21-25-22(8-6-4-2)27(26-21)16-17-9-11-18(12-10-17)28-19(15-24)13-14-20(28)23/h9-14H,3-8,16H2,1-2H3
InChIKeyFQSVIGVHOPKHBS-UHFFFAOYSA-N
MW379.48 g/mol
LogP4.81
Rot. Bonds9

About 1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-fluoropyrrole-2-carbonitrile

1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-fluoropyrrole-2-carbonitrile (PubChem CID 10317583) has the molecular formula C22H26FN5 and a molecular weight of 379.48 g/mol. Its IUPAC name is 1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-fluoropyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-fluoropyrrole-2-carbonitrile
PubChem CID10317583
Molecular FormulaC22H26FN5
Molecular Weight379.48 g/mol
Exact Mass379.22
IUPAC Name1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-fluoropyrrole-2-carbonitrile
SMILESCCCCc1nc(CCCC)n(Cc2ccc(-n3c(F)ccc3C#N)cc2)n1
InChIInChI=1S/C22H26FN5/c1-3-5-7-21-25-22(8-6-4-2)27(26-21)16-17-9-11-18(12-10-17)28-19(15-24)13-14-20(28)23/h9-14H,3-8,16H2,1-2H3
InChIKeyFQSVIGVHOPKHBS-UHFFFAOYSA-N
XLogP4.81
TPSA59.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-fluoropyrrole-2-carbonitrile?
The IUPAC name of 1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-fluoropyrrole-2-carbonitrile (CID 10317583) is 1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-fluoropyrrole-2-carbonitrile.
What is the SMILES notation for 1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-fluoropyrrole-2-carbonitrile?
The canonical SMILES for 1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-fluoropyrrole-2-carbonitrile is CCCCc1nc(CCCC)n(Cc2ccc(-n3c(F)ccc3C#N)cc2)n1.
What is the InChIKey of 1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-fluoropyrrole-2-carbonitrile?
The InChIKey is FQSVIGVHOPKHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5/c1-3-5-7-21-25-22(8-6-4-2)27(26-21)16-17-9-11-18(12-10-17)28-19(15-24)13-14-20(28)23/h9-14H,3-8,16H2,1-2H3.
What are the key properties of 1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-fluoropyrrole-2-carbonitrile?
1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-fluoropyrrole-2-carbonitrile has a molecular weight of 379.48 g/mol, XLogP of 4.81, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-fluoropyrrole-2-carbonitrile is sourced from PubChem (CID 10317583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).