3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(1-thiophen-2-ylpropyl)aniline

C16H18N4S — CID 60936007

IUPAC3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(1-thiophen-2-ylpropyl)aniline
SMILESCCC(Nc1cccc(-c2n[nH]c(C)n2)c1)c1cccs1
InChIInChI=1S/C16H18N4S/c1-3-14(15-8-5-9-21-15)18-13-7-4-6-12(10-13)16-17-11(2)19-20-16/h4-10,14,18H,3H2,1-2H3,(H,17,19,20)
InChIKeyYWFOSXRTKKWLSJ-UHFFFAOYSA-N
MW298.42 g/mol
LogP4.40
Rot. Bonds5

About 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(1-thiophen-2-ylpropyl)aniline

3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(1-thiophen-2-ylpropyl)aniline (PubChem CID 60936007) has the molecular formula C16H18N4S and a molecular weight of 298.42 g/mol. Its IUPAC name is 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(1-thiophen-2-ylpropyl)aniline.

Molecular Properties

Compound Name3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(1-thiophen-2-ylpropyl)aniline
PubChem CID60936007
Molecular FormulaC16H18N4S
Molecular Weight298.42 g/mol
Exact Mass298.13
IUPAC Name3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(1-thiophen-2-ylpropyl)aniline
SMILESCCC(Nc1cccc(-c2n[nH]c(C)n2)c1)c1cccs1
InChIInChI=1S/C16H18N4S/c1-3-14(15-8-5-9-21-15)18-13-7-4-6-12(10-13)16-17-11(2)19-20-16/h4-10,14,18H,3H2,1-2H3,(H,17,19,20)
InChIKeyYWFOSXRTKKWLSJ-UHFFFAOYSA-N
XLogP4.40
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-methylheptan-3-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 63450959
N-(2-methylbutyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 54865337
3-(1,3,4-oxadiazol-2-yl)-N-(1-thiophen-2-ylpropyl)aniline
CID 43206471
2-amino-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide
CID 54862667
N-[(3-bromothiophen-2-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 115380193
N-(1-thiophen-2-ylpropyl)-3-(trifluoromethyl)aniline
CID 43103908
N-heptyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 60935756
1-bromo-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanesulfonamide
CID 83092793
N-[(5-methylthiophen-2-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 60936009
2-(methylamino)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide
CID 60928275
2-bromo-4-(1-thiophen-2-ylpropylamino)benzonitrile
CID 107276105
3-pyrrolidin-1-yl-N-(1-thiophen-2-ylpropyl)aniline
CID 60943707

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(1-thiophen-2-ylpropyl)aniline?
The IUPAC name of 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(1-thiophen-2-ylpropyl)aniline (CID 60936007) is 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(1-thiophen-2-ylpropyl)aniline.
What is the SMILES notation for 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(1-thiophen-2-ylpropyl)aniline?
The canonical SMILES for 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(1-thiophen-2-ylpropyl)aniline is CCC(Nc1cccc(-c2n[nH]c(C)n2)c1)c1cccs1.
What is the InChIKey of 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(1-thiophen-2-ylpropyl)aniline?
The InChIKey is YWFOSXRTKKWLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S/c1-3-14(15-8-5-9-21-15)18-13-7-4-6-12(10-13)16-17-11(2)19-20-16/h4-10,14,18H,3H2,1-2H3,(H,17,19,20).
What are the key properties of 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(1-thiophen-2-ylpropyl)aniline?
3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(1-thiophen-2-ylpropyl)aniline has a molecular weight of 298.42 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(1-thiophen-2-ylpropyl)aniline is sourced from PubChem (CID 60936007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).