1-(pyrrolidin-3-ylmethyl)-1,2,4-triazole-3-carbonitrile

C8H11N5 — CID 62949372

IUPAC1-(pyrrolidin-3-ylmethyl)-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(CC2CCNC2)n1
InChIInChI=1S/C8H11N5/c9-3-8-11-6-13(12-8)5-7-1-2-10-4-7/h6-7,10H,1-2,4-5H2
InChIKeyPUBQWSUMAXCDTF-UHFFFAOYSA-N
MW177.21 g/mol
LogP-0.24
Rot. Bonds2

About 1-(pyrrolidin-3-ylmethyl)-1,2,4-triazole-3-carbonitrile

1-(pyrrolidin-3-ylmethyl)-1,2,4-triazole-3-carbonitrile (PubChem CID 62949372) has the molecular formula C8H11N5 and a molecular weight of 177.21 g/mol. Its IUPAC name is 1-(pyrrolidin-3-ylmethyl)-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-(pyrrolidin-3-ylmethyl)-1,2,4-triazole-3-carbonitrile
PubChem CID62949372
Molecular FormulaC8H11N5
Molecular Weight177.21 g/mol
Exact Mass177.10
IUPAC Name1-(pyrrolidin-3-ylmethyl)-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(CC2CCNC2)n1
InChIInChI=1S/C8H11N5/c9-3-8-11-6-13(12-8)5-7-1-2-10-4-7/h6-7,10H,1-2,4-5H2
InChIKeyPUBQWSUMAXCDTF-UHFFFAOYSA-N
XLogP-0.24
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(pyrrolidin-3-ylmethyl)-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-(pyrrolidin-3-ylmethyl)-1,2,4-triazole-3-carbonitrile (CID 62949372) is 1-(pyrrolidin-3-ylmethyl)-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-(pyrrolidin-3-ylmethyl)-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-(pyrrolidin-3-ylmethyl)-1,2,4-triazole-3-carbonitrile is N#Cc1ncn(CC2CCNC2)n1.
What is the InChIKey of 1-(pyrrolidin-3-ylmethyl)-1,2,4-triazole-3-carbonitrile?
The InChIKey is PUBQWSUMAXCDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5/c9-3-8-11-6-13(12-8)5-7-1-2-10-4-7/h6-7,10H,1-2,4-5H2.
What are the key properties of 1-(pyrrolidin-3-ylmethyl)-1,2,4-triazole-3-carbonitrile?
1-(pyrrolidin-3-ylmethyl)-1,2,4-triazole-3-carbonitrile has a molecular weight of 177.21 g/mol, XLogP of -0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyrrolidin-3-ylmethyl)-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 62949372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).