1-[4-[1-(ethylamino)ethyl]phenyl]-1,2,4-triazole-3-carbonitrile

C13H15N5 — CID 62950864

IUPAC1-[4-[1-(ethylamino)ethyl]phenyl]-1,2,4-triazole-3-carbonitrile
SMILESCCNC(C)c1ccc(-n2cnc(C#N)n2)cc1
InChIInChI=1S/C13H15N5/c1-3-15-10(2)11-4-6-12(7-5-11)18-9-16-13(8-14)17-18/h4-7,9-10,15H,3H2,1-2H3
InChIKeyZAXKBSJSGRDZAQ-UHFFFAOYSA-N
MW241.30 g/mol
LogP1.81
Rot. Bonds4

About 1-[4-[1-(ethylamino)ethyl]phenyl]-1,2,4-triazole-3-carbonitrile

1-[4-[1-(ethylamino)ethyl]phenyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 62950864) has the molecular formula C13H15N5 and a molecular weight of 241.30 g/mol. Its IUPAC name is 1-[4-[1-(ethylamino)ethyl]phenyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[4-[1-(ethylamino)ethyl]phenyl]-1,2,4-triazole-3-carbonitrile
PubChem CID62950864
Molecular FormulaC13H15N5
Molecular Weight241.30 g/mol
Exact Mass241.13
IUPAC Name1-[4-[1-(ethylamino)ethyl]phenyl]-1,2,4-triazole-3-carbonitrile
SMILESCCNC(C)c1ccc(-n2cnc(C#N)n2)cc1
InChIInChI=1S/C13H15N5/c1-3-15-10(2)11-4-6-12(7-5-11)18-9-16-13(8-14)17-18/h4-7,9-10,15H,3H2,1-2H3
InChIKeyZAXKBSJSGRDZAQ-UHFFFAOYSA-N
XLogP1.81
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.30
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(ethylamino)ethyl]phenyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[4-[1-(ethylamino)ethyl]phenyl]-1,2,4-triazole-3-carbonitrile (CID 62950864) is 1-[4-[1-(ethylamino)ethyl]phenyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[4-[1-(ethylamino)ethyl]phenyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[4-[1-(ethylamino)ethyl]phenyl]-1,2,4-triazole-3-carbonitrile is CCNC(C)c1ccc(-n2cnc(C#N)n2)cc1.
What is the InChIKey of 1-[4-[1-(ethylamino)ethyl]phenyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is ZAXKBSJSGRDZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5/c1-3-15-10(2)11-4-6-12(7-5-11)18-9-16-13(8-14)17-18/h4-7,9-10,15H,3H2,1-2H3.
What are the key properties of 1-[4-[1-(ethylamino)ethyl]phenyl]-1,2,4-triazole-3-carbonitrile?
1-[4-[1-(ethylamino)ethyl]phenyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 241.30 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(ethylamino)ethyl]phenyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 62950864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).