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

C14H17N5 — CID 79170220

IUPAC1-[3-[1-(propylamino)ethyl]phenyl]-1,2,4-triazole-3-carbonitrile
SMILESCCCNC(C)c1cccc(-n2cnc(C#N)n2)c1
InChIInChI=1S/C14H17N5/c1-3-7-16-11(2)12-5-4-6-13(8-12)19-10-17-14(9-15)18-19/h4-6,8,10-11,16H,3,7H2,1-2H3
InChIKeyLYPZCVIYHOQTBT-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.20
Rot. Bonds5

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

1-[3-[1-(propylamino)ethyl]phenyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 79170220) has the molecular formula C14H17N5 and a molecular weight of 255.32 g/mol. Its IUPAC name is 1-[3-[1-(propylamino)ethyl]phenyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[3-[1-(propylamino)ethyl]phenyl]-1,2,4-triazole-3-carbonitrile
PubChem CID79170220
Molecular FormulaC14H17N5
Molecular Weight255.32 g/mol
Exact Mass255.15
IUPAC Name1-[3-[1-(propylamino)ethyl]phenyl]-1,2,4-triazole-3-carbonitrile
SMILESCCCNC(C)c1cccc(-n2cnc(C#N)n2)c1
InChIInChI=1S/C14H17N5/c1-3-7-16-11(2)12-5-4-6-13(8-12)19-10-17-14(9-15)18-19/h4-6,8,10-11,16H,3,7H2,1-2H3
InChIKeyLYPZCVIYHOQTBT-UHFFFAOYSA-N
XLogP2.20
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[3-(3-methylpyrazol-1-yl)phenyl]ethyl]propan-1-amine
CID 79170582
1-[4-[1-(ethylamino)ethyl]phenyl]-1,2,4-triazole-3-carbonitrile
CID 62950864
N-[1-[3-(4,5-dimethylimidazol-1-yl)phenyl]ethyl]propan-1-amine
CID 79170436
N-[1-(3-pyrazol-1-ylphenyl)ethyl]propan-1-amine
CID 79170432
N-[1-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]propan-1-amine
CID 79166250
1-[5-bromo-2-[1-(propylamino)ethyl]phenyl]-1,2,4-triazole-3-carbonitrile
CID 82968348
3-[1-(propylamino)ethyl]benzenethiol
CID 64666341
3-[1-[2-[ethyl(propyl)amino]ethylamino]ethyl]benzonitrile
CID 103921686
N-[1-[3-(tetrazol-1-yl)phenyl]ethyl]pent-3-yn-1-amine
CID 116642927
N,N-dipropyl-3-[1-(propylamino)ethyl]aniline
CID 79678790
N-[1-(3-propylphenyl)ethyl]propan-1-amine
CID 116544021
1-[3-(3-cyclopropylpyrazol-1-yl)phenyl]-N-ethylethanamine
CID 79170870

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(propylamino)ethyl]phenyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[3-[1-(propylamino)ethyl]phenyl]-1,2,4-triazole-3-carbonitrile (CID 79170220) is 1-[3-[1-(propylamino)ethyl]phenyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[3-[1-(propylamino)ethyl]phenyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[3-[1-(propylamino)ethyl]phenyl]-1,2,4-triazole-3-carbonitrile is CCCNC(C)c1cccc(-n2cnc(C#N)n2)c1.
What is the InChIKey of 1-[3-[1-(propylamino)ethyl]phenyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is LYPZCVIYHOQTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5/c1-3-7-16-11(2)12-5-4-6-13(8-12)19-10-17-14(9-15)18-19/h4-6,8,10-11,16H,3,7H2,1-2H3.
What are the key properties of 1-[3-[1-(propylamino)ethyl]phenyl]-1,2,4-triazole-3-carbonitrile?
1-[3-[1-(propylamino)ethyl]phenyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 255.32 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-(propylamino)ethyl]phenyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 79170220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).