4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]benzonitrile

C14H15N5 — CID 134912505

IUPAC4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2cc(CN3CCCC3)nn2)cc1
InChIInChI=1S/C14H15N5/c15-9-12-3-5-14(6-4-12)19-11-13(16-17-19)10-18-7-1-2-8-18/h3-6,11H,1-2,7-8,10H2
InChIKeyCARLBOKDJXBCLM-UHFFFAOYSA-N
MW253.31 g/mol
LogP1.73
Rot. Bonds3

About 4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]benzonitrile

4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]benzonitrile (PubChem CID 134912505) has the molecular formula C14H15N5 and a molecular weight of 253.31 g/mol. Its IUPAC name is 4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]benzonitrile
PubChem CID134912505
Molecular FormulaC14H15N5
Molecular Weight253.31 g/mol
Exact Mass253.13
IUPAC Name4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2cc(CN3CCCC3)nn2)cc1
InChIInChI=1S/C14H15N5/c15-9-12-3-5-14(6-4-12)19-11-13(16-17-19)10-18-7-1-2-8-18/h3-6,11H,1-2,7-8,10H2
InChIKeyCARLBOKDJXBCLM-UHFFFAOYSA-N
XLogP1.73
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(bromomethyl)triazol-1-yl]benzonitrile
CID 121361256
1-[[1-(4-fluorophenyl)triazol-4-yl]methyl]piperazine
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4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzonitrile
CID 141123401
4-(4-trimethylsilyltriazol-1-yl)benzonitrile
CID 15121756
[1-(4-pyrrolidin-1-ylphenyl)triazol-4-yl]methanamine
CID 82199614
4-[2-(azepan-1-ylmethyl)pyrrol-1-yl]benzonitrile
CID 4029389
[1-(4-piperidin-1-ylphenyl)triazol-4-yl]methanamine
CID 82199434
4-(4-acetyltriazol-1-yl)benzonitrile
CID 135038947
4-[1-(4-methylphenyl)triazol-4-yl]benzonitrile
CID 134864603
9-[(1-phenyltriazol-4-yl)methyl]-1-oxa-9-azaspiro[4.6]undecane
CID 77095087
4-[4-(4-phenyltriazol-1-yl)phenyl]benzonitrile
CID 102418496
(Z)-N-[4-[[1-(4-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]ethanimine
CID 70951101

Frequently Asked Questions

What is the IUPAC name of 4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]benzonitrile?
The IUPAC name of 4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]benzonitrile (CID 134912505) is 4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]benzonitrile?
The canonical SMILES for 4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]benzonitrile is N#Cc1ccc(-n2cc(CN3CCCC3)nn2)cc1.
What is the InChIKey of 4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]benzonitrile?
The InChIKey is CARLBOKDJXBCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5/c15-9-12-3-5-14(6-4-12)19-11-13(16-17-19)10-18-7-1-2-8-18/h3-6,11H,1-2,7-8,10H2.
What are the key properties of 4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]benzonitrile?
4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]benzonitrile has a molecular weight of 253.31 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]benzonitrile is sourced from PubChem (CID 134912505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).