2-phenyl-2-(propylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanenitrile

C15H19N5S — CID 116693102

IUPAC2-phenyl-2-(propylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanenitrile
SMILESCCCNC(C#N)(CCSc1ncn[nH]1)c1ccccc1
InChIInChI=1S/C15H19N5S/c1-2-9-18-15(11-16,13-6-4-3-5-7-13)8-10-21-14-17-12-19-20-14/h3-7,12,18H,2,8-10H2,1H3,(H,17,19,20)
InChIKeyYNIJLQXCVZDKPK-UHFFFAOYSA-N
MW301.42 g/mol
LogP2.71
Rot. Bonds8

About 2-phenyl-2-(propylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanenitrile

2-phenyl-2-(propylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanenitrile (PubChem CID 116693102) has the molecular formula C15H19N5S and a molecular weight of 301.42 g/mol. Its IUPAC name is 2-phenyl-2-(propylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanenitrile.

Molecular Properties

Compound Name2-phenyl-2-(propylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanenitrile
PubChem CID116693102
Molecular FormulaC15H19N5S
Molecular Weight301.42 g/mol
Exact Mass301.14
IUPAC Name2-phenyl-2-(propylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanenitrile
SMILESCCCNC(C#N)(CCSc1ncn[nH]1)c1ccccc1
InChIInChI=1S/C15H19N5S/c1-2-9-18-15(11-16,13-6-4-3-5-7-13)8-10-21-14-17-12-19-20-14/h3-7,12,18H,2,8-10H2,1H3,(H,17,19,20)
InChIKeyYNIJLQXCVZDKPK-UHFFFAOYSA-N
XLogP2.71
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1-hydroxypropan-2-ylsulfanyl)-2-phenyl-2-(propylamino)butanenitrile
CID 116693472
4-[ethyl(methyl)amino]-2-phenyl-2-(propylamino)butanenitrile
CID 116692371
4-(2-ethoxyethoxy)-2-phenyl-2-(propylamino)butanenitrile
CID 116692830
2-phenyl-2-(propylamino)-4-pyrazol-1-ylbutanenitrile
CID 116692705
4-[2,2-difluoroethyl(methyl)amino]-2-phenyl-2-(propylamino)butanenitrile
CID 116692672
2-(ethylamino)-4-methylsulfanyl-2-phenylbutanenitrile
CID 116693238
2-(ethylamino)-2-phenyl-4-pyrazin-2-ylsulfanylbutanenitrile
CID 116693349
4-[methyl(propan-2-yl)amino]-2-phenyl-2-(propylamino)butanenitrile
CID 116692325
3-(3-methylbutan-2-ylsulfanyl)-2-phenyl-2-(propylamino)propanenitrile
CID 107754942
3-(2,2-difluoroethoxy)-2-phenyl-2-(propylamino)propanenitrile
CID 82006099
2-(cyclopropylamino)-2-phenyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol
CID 116695627
3,3-dimethyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]butan-1-amine
CID 62579196

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-(propylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanenitrile?
The IUPAC name of 2-phenyl-2-(propylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanenitrile (CID 116693102) is 2-phenyl-2-(propylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanenitrile.
What is the SMILES notation for 2-phenyl-2-(propylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanenitrile?
The canonical SMILES for 2-phenyl-2-(propylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanenitrile is CCCNC(C#N)(CCSc1ncn[nH]1)c1ccccc1.
What is the InChIKey of 2-phenyl-2-(propylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanenitrile?
The InChIKey is YNIJLQXCVZDKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5S/c1-2-9-18-15(11-16,13-6-4-3-5-7-13)8-10-21-14-17-12-19-20-14/h3-7,12,18H,2,8-10H2,1H3,(H,17,19,20).
What are the key properties of 2-phenyl-2-(propylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanenitrile?
2-phenyl-2-(propylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanenitrile has a molecular weight of 301.42 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-(propylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanenitrile is sourced from PubChem (CID 116693102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).