3-[(3-methyltriazol-4-yl)methylamino]-1-thiophen-2-ylbutan-1-ol

C12H18N4OS — CID 75436144

IUPAC3-[(3-methyltriazol-4-yl)methylamino]-1-thiophen-2-ylbutan-1-ol
SMILESCC(CC(O)c1cccs1)NCc1cnnn1C
InChIInChI=1S/C12H18N4OS/c1-9(6-11(17)12-4-3-5-18-12)13-7-10-8-14-15-16(10)2/h3-5,8-9,11,13,17H,6-7H2,1-2H3
InChIKeyGJPLLFMZTWDSRY-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.48
Rot. Bonds6

About 3-[(3-methyltriazol-4-yl)methylamino]-1-thiophen-2-ylbutan-1-ol

3-[(3-methyltriazol-4-yl)methylamino]-1-thiophen-2-ylbutan-1-ol (PubChem CID 75436144) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is 3-[(3-methyltriazol-4-yl)methylamino]-1-thiophen-2-ylbutan-1-ol.

Molecular Properties

Compound Name3-[(3-methyltriazol-4-yl)methylamino]-1-thiophen-2-ylbutan-1-ol
PubChem CID75436144
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Name3-[(3-methyltriazol-4-yl)methylamino]-1-thiophen-2-ylbutan-1-ol
SMILESCC(CC(O)c1cccs1)NCc1cnnn1C
InChIInChI=1S/C12H18N4OS/c1-9(6-11(17)12-4-3-5-18-12)13-7-10-8-14-15-16(10)2/h3-5,8-9,11,13,17H,6-7H2,1-2H3
InChIKeyGJPLLFMZTWDSRY-UHFFFAOYSA-N
XLogP1.48
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyltriazol-4-yl)methylamino]-1-thiophen-2-ylbutan-1-ol?
The IUPAC name of 3-[(3-methyltriazol-4-yl)methylamino]-1-thiophen-2-ylbutan-1-ol (CID 75436144) is 3-[(3-methyltriazol-4-yl)methylamino]-1-thiophen-2-ylbutan-1-ol.
What is the SMILES notation for 3-[(3-methyltriazol-4-yl)methylamino]-1-thiophen-2-ylbutan-1-ol?
The canonical SMILES for 3-[(3-methyltriazol-4-yl)methylamino]-1-thiophen-2-ylbutan-1-ol is CC(CC(O)c1cccs1)NCc1cnnn1C.
What is the InChIKey of 3-[(3-methyltriazol-4-yl)methylamino]-1-thiophen-2-ylbutan-1-ol?
The InChIKey is GJPLLFMZTWDSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS/c1-9(6-11(17)12-4-3-5-18-12)13-7-10-8-14-15-16(10)2/h3-5,8-9,11,13,17H,6-7H2,1-2H3.
What are the key properties of 3-[(3-methyltriazol-4-yl)methylamino]-1-thiophen-2-ylbutan-1-ol?
3-[(3-methyltriazol-4-yl)methylamino]-1-thiophen-2-ylbutan-1-ol has a molecular weight of 266.37 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyltriazol-4-yl)methylamino]-1-thiophen-2-ylbutan-1-ol is sourced from PubChem (CID 75436144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).