N-[[5-methyl-4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]methyl]ethanamine

C11H16N4S — CID 80729952

IUPACN-[[5-methyl-4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]methyl]ethanamine
SMILESCCNCc1cc(Cn2cncn2)c(C)s1
InChIInChI=1S/C11H16N4S/c1-3-12-5-11-4-10(9(2)16-11)6-15-8-13-7-14-15/h4,7-8,12H,3,5-6H2,1-2H3
InChIKeyBNOFMUQAMPHROM-UHFFFAOYSA-N
MW236.34 g/mol
LogP1.81
Rot. Bonds5

About N-[[5-methyl-4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]methyl]ethanamine

N-[[5-methyl-4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]methyl]ethanamine (PubChem CID 80729952) has the molecular formula C11H16N4S and a molecular weight of 236.34 g/mol. Its IUPAC name is N-[[5-methyl-4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-methyl-4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]methyl]ethanamine
PubChem CID80729952
Molecular FormulaC11H16N4S
Molecular Weight236.34 g/mol
Exact Mass236.11
IUPAC NameN-[[5-methyl-4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]methyl]ethanamine
SMILESCCNCc1cc(Cn2cncn2)c(C)s1
InChIInChI=1S/C11H16N4S/c1-3-12-5-11-4-10(9(2)16-11)6-15-8-13-7-14-15/h4,7-8,12H,3,5-6H2,1-2H3
InChIKeyBNOFMUQAMPHROM-UHFFFAOYSA-N
XLogP1.81
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-methyl-4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]methanamine
CID 80729759
N-[[4-[(4,5-dimethylimidazol-1-yl)methyl]-5-methylthiophen-2-yl]methyl]ethanamine
CID 80728744
N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]ethanamine
CID 62447936
N-[[5-methyl-4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]ethanamine
CID 80727922
N-[[3-methyl-5-(1,2,4-triazol-1-ylmethyl)furan-2-yl]methyl]ethanamine
CID 62449241
N-[[4-(ethoxymethyl)-5-methylthiophen-2-yl]methyl]ethanamine
CID 80728560
N-ethyl-N-[[5-(ethylaminomethyl)-2-methylthiophen-3-yl]methyl]propan-2-amine
CID 80727866
N-ethyl-3-methyl-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 3490704
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 102834607
2-methyl-N-[[5-methyl-4-(1,2,4-triazol-1-ylmethyl)furan-2-yl]methyl]propan-1-amine
CID 62447754
1-[4-[(4-iodopyrazol-1-yl)methyl]-5-methylthiophen-2-yl]-N-methylmethanamine
CID 80729686
N-methyl-1-[5-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]methanamine
CID 107557738

Frequently Asked Questions

What is the IUPAC name of N-[[5-methyl-4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]methyl]ethanamine?
The IUPAC name of N-[[5-methyl-4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]methyl]ethanamine (CID 80729952) is N-[[5-methyl-4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-methyl-4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-methyl-4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]methyl]ethanamine is CCNCc1cc(Cn2cncn2)c(C)s1.
What is the InChIKey of N-[[5-methyl-4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]methyl]ethanamine?
The InChIKey is BNOFMUQAMPHROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4S/c1-3-12-5-11-4-10(9(2)16-11)6-15-8-13-7-14-15/h4,7-8,12H,3,5-6H2,1-2H3.
What are the key properties of N-[[5-methyl-4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]methyl]ethanamine?
N-[[5-methyl-4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]methyl]ethanamine has a molecular weight of 236.34 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-methyl-4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]methyl]ethanamine is sourced from PubChem (CID 80729952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).