N-methyl-1-(4-methylthiophen-3-yl)-1-(3-propyltriazol-4-yl)methanamine

C12H18N4S — CID 114688675

IUPACN-methyl-1-(4-methylthiophen-3-yl)-1-(3-propyltriazol-4-yl)methanamine
SMILESCCCn1nncc1C(NC)c1cscc1C
InChIInChI=1S/C12H18N4S/c1-4-5-16-11(6-14-15-16)12(13-3)10-8-17-7-9(10)2/h6-8,12-13H,4-5H2,1-3H3
InChIKeyMELCCMJTNQGMBY-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.37
Rot. Bonds5

About N-methyl-1-(4-methylthiophen-3-yl)-1-(3-propyltriazol-4-yl)methanamine

N-methyl-1-(4-methylthiophen-3-yl)-1-(3-propyltriazol-4-yl)methanamine (PubChem CID 114688675) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is N-methyl-1-(4-methylthiophen-3-yl)-1-(3-propyltriazol-4-yl)methanamine.

Molecular Properties

Compound NameN-methyl-1-(4-methylthiophen-3-yl)-1-(3-propyltriazol-4-yl)methanamine
PubChem CID114688675
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC NameN-methyl-1-(4-methylthiophen-3-yl)-1-(3-propyltriazol-4-yl)methanamine
SMILESCCCn1nncc1C(NC)c1cscc1C
InChIInChI=1S/C12H18N4S/c1-4-5-16-11(6-14-15-16)12(13-3)10-8-17-7-9(10)2/h6-8,12-13H,4-5H2,1-3H3
InChIKeyMELCCMJTNQGMBY-UHFFFAOYSA-N
XLogP2.37
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-fluoro-5-methylphenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 105038680
N-methyl-1-(3-methyl-2-pyridinyl)-1-(3-propyltriazol-4-yl)methanamine
CID 114687409
N-methyl-1-(3-propyltriazol-4-yl)-1-(2,3,4-trifluorophenyl)methanamine
CID 105038832
1-(3-fluoro-4-methylphenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 114687190
1-(3-bromo-4-methylphenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 105038815
1-(3-fluoro-5-methylphenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 114688825
1-(2,5-dibromophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 105038962
1-(2,6-difluorophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 114688524
1-(3-bromo-5-methylphenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 105038575
1-(5-bromo-2-chlorophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 105038917
N-methyl-2-methylsulfanyl-1-(3-propyltriazol-4-yl)ethanamine
CID 114687560
1-(4-methoxyphenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 114686853

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(4-methylthiophen-3-yl)-1-(3-propyltriazol-4-yl)methanamine?
The IUPAC name of N-methyl-1-(4-methylthiophen-3-yl)-1-(3-propyltriazol-4-yl)methanamine (CID 114688675) is N-methyl-1-(4-methylthiophen-3-yl)-1-(3-propyltriazol-4-yl)methanamine.
What is the SMILES notation for N-methyl-1-(4-methylthiophen-3-yl)-1-(3-propyltriazol-4-yl)methanamine?
The canonical SMILES for N-methyl-1-(4-methylthiophen-3-yl)-1-(3-propyltriazol-4-yl)methanamine is CCCn1nncc1C(NC)c1cscc1C.
What is the InChIKey of N-methyl-1-(4-methylthiophen-3-yl)-1-(3-propyltriazol-4-yl)methanamine?
The InChIKey is MELCCMJTNQGMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S/c1-4-5-16-11(6-14-15-16)12(13-3)10-8-17-7-9(10)2/h6-8,12-13H,4-5H2,1-3H3.
What are the key properties of N-methyl-1-(4-methylthiophen-3-yl)-1-(3-propyltriazol-4-yl)methanamine?
N-methyl-1-(4-methylthiophen-3-yl)-1-(3-propyltriazol-4-yl)methanamine has a molecular weight of 250.37 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(4-methylthiophen-3-yl)-1-(3-propyltriazol-4-yl)methanamine is sourced from PubChem (CID 114688675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).