1-(propylamino)-2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]cyclopentane-1-carbonitrile

C13H21N5S — CID 79576829

IUPAC1-(propylamino)-2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]cyclopentane-1-carbonitrile
SMILESCCCNC1(C#N)CCCC1CCSc1ncn[nH]1
InChIInChI=1S/C13H21N5S/c1-2-7-16-13(9-14)6-3-4-11(13)5-8-19-12-15-10-17-18-12/h10-11,16H,2-8H2,1H3,(H,15,17,18)
InChIKeyVIHTZOHGTFOTKU-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.35
Rot. Bonds7

About 1-(propylamino)-2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]cyclopentane-1-carbonitrile

1-(propylamino)-2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]cyclopentane-1-carbonitrile (PubChem CID 79576829) has the molecular formula C13H21N5S and a molecular weight of 279.41 g/mol. Its IUPAC name is 1-(propylamino)-2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-(propylamino)-2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]cyclopentane-1-carbonitrile
PubChem CID79576829
Molecular FormulaC13H21N5S
Molecular Weight279.41 g/mol
Exact Mass279.15
IUPAC Name1-(propylamino)-2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]cyclopentane-1-carbonitrile
SMILESCCCNC1(C#N)CCCC1CCSc1ncn[nH]1
InChIInChI=1S/C13H21N5S/c1-2-7-16-13(9-14)6-3-4-11(13)5-8-19-12-15-10-17-18-12/h10-11,16H,2-8H2,1H3,(H,15,17,18)
InChIKeyVIHTZOHGTFOTKU-UHFFFAOYSA-N
XLogP2.35
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(propylamino)-2-(2-propylsulfanylethyl)cyclopentane-1-carbonitrile
CID 79577245
2-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-1-(propylamino)cyclopentane-1-carbonitrile
CID 79578195
[1-(propan-2-ylamino)-2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]cyclopentyl]methanol
CID 79581950
2-[2-(3-methylbutan-2-ylsulfanyl)ethyl]-1-(propylamino)cyclopentane-1-carbonitrile
CID 107755012
2-[2-(5-methylpyrazol-1-yl)ethyl]-1-(propylamino)cyclopentane-1-carbonitrile
CID 79572695
2-[2-(4,5-dimethylimidazol-1-yl)ethyl]-1-(propylamino)cyclopentane-1-carbonitrile
CID 79572331
2-[2-(2-ethylimidazol-1-yl)ethyl]-1-(propylamino)cyclopentane-1-carbonitrile
CID 79573740
2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]-1-(propylamino)cyclopentane-1-carbonitrile
CID 79577878
2-[2-(4-methylphenoxy)ethyl]-1-(propylamino)cyclopentane-1-carbonitrile
CID 79576518
2-[2-[(5-chloro-2-pyridinyl)sulfanyl]ethyl]-1-(ethylamino)cyclopentane-1-carbonitrile
CID 79575862
2-[2-(4-methylpiperidin-1-yl)ethyl]-1-(propylamino)cyclopentane-1-carbonitrile
CID 79564790
2-[2-(oxolan-3-yloxy)ethyl]-1-(propylamino)cyclopentane-1-carbonitrile
CID 79578008

Frequently Asked Questions

What is the IUPAC name of 1-(propylamino)-2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]cyclopentane-1-carbonitrile?
The IUPAC name of 1-(propylamino)-2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]cyclopentane-1-carbonitrile (CID 79576829) is 1-(propylamino)-2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]cyclopentane-1-carbonitrile.
What is the SMILES notation for 1-(propylamino)-2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]cyclopentane-1-carbonitrile?
The canonical SMILES for 1-(propylamino)-2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]cyclopentane-1-carbonitrile is CCCNC1(C#N)CCCC1CCSc1ncn[nH]1.
What is the InChIKey of 1-(propylamino)-2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]cyclopentane-1-carbonitrile?
The InChIKey is VIHTZOHGTFOTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5S/c1-2-7-16-13(9-14)6-3-4-11(13)5-8-19-12-15-10-17-18-12/h10-11,16H,2-8H2,1H3,(H,15,17,18).
What are the key properties of 1-(propylamino)-2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]cyclopentane-1-carbonitrile?
1-(propylamino)-2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]cyclopentane-1-carbonitrile has a molecular weight of 279.41 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(propylamino)-2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]cyclopentane-1-carbonitrile is sourced from PubChem (CID 79576829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).