[1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-ylidene]cyanamide

C14H14N6 — CID 3074553

IUPAC[1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-ylidene]cyanamide
SMILESN#C/N=C1\CCCN1Cc1ncnn1-c1ccccc1
InChIInChI=1S/C14H14N6/c15-10-16-13-7-4-8-19(13)9-14-17-11-18-20(14)12-5-2-1-3-6-12/h1-3,5-6,11H,4,7-9H2/b16-13+
InChIKeyCIWIVNUSRREKAV-DTQAZKPQSA-N
MW266.31 g/mol
LogP1.74
Rot. Bonds3

About [1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-ylidene]cyanamide

[1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-ylidene]cyanamide (PubChem CID 3074553) has the molecular formula C14H14N6 and a molecular weight of 266.31 g/mol. Its IUPAC name is [1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-ylidene]cyanamide.

Molecular Properties

Compound Name[1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-ylidene]cyanamide
PubChem CID3074553
Molecular FormulaC14H14N6
Molecular Weight266.31 g/mol
Exact Mass266.13
IUPAC Name[1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-ylidene]cyanamide
SMILESN#C/N=C1\CCCN1Cc1ncnn1-c1ccccc1
InChIInChI=1S/C14H14N6/c15-10-16-13-7-4-8-19(13)9-14-17-11-18-20(14)12-5-2-1-3-6-12/h1-3,5-6,11H,4,7-9H2/b16-13+
InChIKeyCIWIVNUSRREKAV-DTQAZKPQSA-N
XLogP1.74
TPSA70.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-ylidene]cyanamide?
The IUPAC name of [1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-ylidene]cyanamide (CID 3074553) is [1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-ylidene]cyanamide.
What is the SMILES notation for [1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-ylidene]cyanamide?
The canonical SMILES for [1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-ylidene]cyanamide is N#C/N=C1\CCCN1Cc1ncnn1-c1ccccc1.
What is the InChIKey of [1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-ylidene]cyanamide?
The InChIKey is CIWIVNUSRREKAV-DTQAZKPQSA-N. The full InChI is InChI=1S/C14H14N6/c15-10-16-13-7-4-8-19(13)9-14-17-11-18-20(14)12-5-2-1-3-6-12/h1-3,5-6,11H,4,7-9H2/b16-13+.
What are the key properties of [1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-ylidene]cyanamide?
[1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-ylidene]cyanamide has a molecular weight of 266.31 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-ylidene]cyanamide is sourced from PubChem (CID 3074553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).