N-methyl-1-(3-propyltriazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine

C15H22N4S — CID 105182311

IUPACN-methyl-1-(3-propyltriazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine
SMILESCCCn1nncc1C(NC)C1CCCc2sccc21
InChIInChI=1S/C15H22N4S/c1-3-8-19-13(10-17-18-19)15(16-2)12-5-4-6-14-11(12)7-9-20-14/h7,9-10,12,15-16H,3-6,8H2,1-2H3
InChIKeyFCMSXGBKVFMCHJ-UHFFFAOYSA-N
MW290.44 g/mol
LogP3.13
Rot. Bonds5

About N-methyl-1-(3-propyltriazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine

N-methyl-1-(3-propyltriazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine (PubChem CID 105182311) has the molecular formula C15H22N4S and a molecular weight of 290.44 g/mol. Its IUPAC name is N-methyl-1-(3-propyltriazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine.

Molecular Properties

Compound NameN-methyl-1-(3-propyltriazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine
PubChem CID105182311
Molecular FormulaC15H22N4S
Molecular Weight290.44 g/mol
Exact Mass290.16
IUPAC NameN-methyl-1-(3-propyltriazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine
SMILESCCCn1nncc1C(NC)C1CCCc2sccc21
InChIInChI=1S/C15H22N4S/c1-3-8-19-13(10-17-18-19)15(16-2)12-5-4-6-14-11(12)7-9-20-14/h7,9-10,12,15-16H,3-6,8H2,1-2H3
InChIKeyFCMSXGBKVFMCHJ-UHFFFAOYSA-N
XLogP3.13
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.44
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-2-(2-propyl-1,2,4-triazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
CID 105162683
N-methyl-1-(1-methylpyrazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine
CID 103134698
1-(4-methoxy-1-methylpyrazol-5-yl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine
CID 105186404
(4-methoxy-1-propylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine
CID 105187091
1-(2,2-dimethylcyclohexyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 107190904
N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pentan-1-amine
CID 105125750
1-(3,4-difluorophenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine
CID 105145687
(1-propylpyrazol-4-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine
CID 105103598
1-(3-bromofuran-2-yl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine
CID 105150702
N-methyl-2-(1-methylpyrazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
CID 105114281
[cyclooctyl-(3-propyltriazol-4-yl)methyl]hydrazine
CID 105255083
N-[cyclohexyl-(3-propyltriazol-4-yl)methyl]propan-1-amine
CID 114687200

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(3-propyltriazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine?
The IUPAC name of N-methyl-1-(3-propyltriazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine (CID 105182311) is N-methyl-1-(3-propyltriazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine.
What is the SMILES notation for N-methyl-1-(3-propyltriazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine?
The canonical SMILES for N-methyl-1-(3-propyltriazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine is CCCn1nncc1C(NC)C1CCCc2sccc21.
What is the InChIKey of N-methyl-1-(3-propyltriazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine?
The InChIKey is FCMSXGBKVFMCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4S/c1-3-8-19-13(10-17-18-19)15(16-2)12-5-4-6-14-11(12)7-9-20-14/h7,9-10,12,15-16H,3-6,8H2,1-2H3.
What are the key properties of N-methyl-1-(3-propyltriazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine?
N-methyl-1-(3-propyltriazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine has a molecular weight of 290.44 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(3-propyltriazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine is sourced from PubChem (CID 105182311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).