N-[(3-methyltriazol-4-yl)methyl]-1-thiophen-2-ylbutan-1-amine

C12H18N4S — CID 115682482

IUPACN-[(3-methyltriazol-4-yl)methyl]-1-thiophen-2-ylbutan-1-amine
SMILESCCCC(NCc1cnnn1C)c1cccs1
InChIInChI=1S/C12H18N4S/c1-3-5-11(12-6-4-7-17-12)13-8-10-9-14-15-16(10)2/h4,6-7,9,11,13H,3,5,8H2,1-2H3
InChIKeyOHDOLCXPKUTFBJ-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.51
Rot. Bonds6

About N-[(3-methyltriazol-4-yl)methyl]-1-thiophen-2-ylbutan-1-amine

N-[(3-methyltriazol-4-yl)methyl]-1-thiophen-2-ylbutan-1-amine (PubChem CID 115682482) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is N-[(3-methyltriazol-4-yl)methyl]-1-thiophen-2-ylbutan-1-amine.

Molecular Properties

Compound NameN-[(3-methyltriazol-4-yl)methyl]-1-thiophen-2-ylbutan-1-amine
PubChem CID115682482
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC NameN-[(3-methyltriazol-4-yl)methyl]-1-thiophen-2-ylbutan-1-amine
SMILESCCCC(NCc1cnnn1C)c1cccs1
InChIInChI=1S/C12H18N4S/c1-3-5-11(12-6-4-7-17-12)13-8-10-9-14-15-16(10)2/h4,6-7,9,11,13H,3,5,8H2,1-2H3
InChIKeyOHDOLCXPKUTFBJ-UHFFFAOYSA-N
XLogP2.51
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-methyltriazol-4-yl)methyl]-1-phenyl-1-thiophen-2-ylmethanamine
CID 115682173
2-[4-[(1-thiophen-2-ylbutylamino)methyl]pyrazol-1-yl]ethanol
CID 64830398
N-[(5-methyl-3-pyridinyl)methyl]-1-thiophen-2-ylbutan-1-amine
CID 102794806
(2R)-2-[(3-methyltriazol-4-yl)methylamino]-2-phenylethanol
CID 113257729
1-thiophen-2-yl-N-[(2,4,6-trimethylphenyl)methyl]butan-1-amine
CID 63454808
N-(2-fluoroethyl)-1-thiophen-2-ylbutan-1-amine
CID 80695322
N-[(5-chlorothiophen-2-yl)methyl]-1-thiophen-2-ylbutan-1-amine
CID 54962828
1-thiophen-2-yl-N-[(2,4,5-trifluorophenyl)methyl]butan-1-amine
CID 103792753
N-[(1-propylpyrrol-2-yl)methyl]-1-thiophen-2-ylpropan-1-amine
CID 66413550
1-(2-methoxyphenyl)-N-[(3-methyltriazol-4-yl)methyl]propan-1-amine
CID 115682303
N-[(3-chloro-2-fluorophenyl)methyl]-1-thiophen-2-ylbutan-1-amine
CID 114487528
N-(1-thiophen-2-ylbutyl)decan-1-amine
CID 63491380

Frequently Asked Questions

What is the IUPAC name of N-[(3-methyltriazol-4-yl)methyl]-1-thiophen-2-ylbutan-1-amine?
The IUPAC name of N-[(3-methyltriazol-4-yl)methyl]-1-thiophen-2-ylbutan-1-amine (CID 115682482) is N-[(3-methyltriazol-4-yl)methyl]-1-thiophen-2-ylbutan-1-amine.
What is the SMILES notation for N-[(3-methyltriazol-4-yl)methyl]-1-thiophen-2-ylbutan-1-amine?
The canonical SMILES for N-[(3-methyltriazol-4-yl)methyl]-1-thiophen-2-ylbutan-1-amine is CCCC(NCc1cnnn1C)c1cccs1.
What is the InChIKey of N-[(3-methyltriazol-4-yl)methyl]-1-thiophen-2-ylbutan-1-amine?
The InChIKey is OHDOLCXPKUTFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S/c1-3-5-11(12-6-4-7-17-12)13-8-10-9-14-15-16(10)2/h4,6-7,9,11,13H,3,5,8H2,1-2H3.
What are the key properties of N-[(3-methyltriazol-4-yl)methyl]-1-thiophen-2-ylbutan-1-amine?
N-[(3-methyltriazol-4-yl)methyl]-1-thiophen-2-ylbutan-1-amine has a molecular weight of 250.37 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyltriazol-4-yl)methyl]-1-thiophen-2-ylbutan-1-amine is sourced from PubChem (CID 115682482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).