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

C12H18N4OS — CID 97329294

IUPAC(1S,3S)-3-[(3-methyltriazol-4-yl)methylamino]-1-thiophen-2-ylbutan-1-ol
SMILESC[C@@H](C[C@H](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/t9-,11-/m0/s1
InChIKeyGJPLLFMZTWDSRY-ONGXEEELSA-N
MW266.37 g/mol
LogP1.48
Rot. Bonds6

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

(1S,3S)-3-[(3-methyltriazol-4-yl)methylamino]-1-thiophen-2-ylbutan-1-ol (PubChem CID 97329294) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is (1S,3S)-3-[(3-methyltriazol-4-yl)methylamino]-1-thiophen-2-ylbutan-1-ol.

Molecular Properties

Compound Name(1S,3S)-3-[(3-methyltriazol-4-yl)methylamino]-1-thiophen-2-ylbutan-1-ol
PubChem CID97329294
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Name(1S,3S)-3-[(3-methyltriazol-4-yl)methylamino]-1-thiophen-2-ylbutan-1-ol
SMILESC[C@@H](C[C@H](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/t9-,11-/m0/s1
InChIKeyGJPLLFMZTWDSRY-ONGXEEELSA-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

Analyze (1S,3S)-3-[(3-methyltriazol-4-yl)methylamino]-1-thiophen-2-ylbutan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-Fluorothiophen-2-yl)-(3-methyltriazol-4-yl)methanol
CID 130594760
(2S,6S)-2-methyl-4-(5-methylthiophen-3-yl)-6-(1-methyltriazol-4-yl)piperidin-4-ol
CID 169856095
(2S,4S,6S)-2-methyl-4-(5-methylthiophen-3-yl)-6-(1-methyltriazol-4-yl)piperidin-4-ol
CID 170108070
2-(1-Pyrazol-1-ylpropan-2-ylamino)-1-thiophen-2-ylethanol
CID 54951742
N-[[1-[2-(thiophen-2-ylmethoxy)ethyl]triazol-4-yl]methyl]propan-2-amine
CID 62485256
3-[4-[[1-(5-Methylthiophen-2-yl)propan-2-ylamino]methyl]triazol-1-yl]propan-1-ol
CID 66268002
3-[4-[(2-Thiophen-2-ylethylamino)methyl]triazol-1-yl]propan-1-ol
CID 66268151
3-[4-[[[2-(Dimethylamino)-2-thiophen-2-ylethyl]amino]methyl]triazol-1-yl]propan-1-ol
CID 66268157
3-[4-[(1-Thiophen-2-ylethylamino)methyl]triazol-1-yl]propan-1-ol
CID 66268159
2-[4-[(2-Thiophen-2-ylethylamino)methyl]triazol-1-yl]ethanol
CID 66268449
2-[4-[[1-(5-Methylthiophen-2-yl)propan-2-ylamino]methyl]triazol-1-yl]ethanol
CID 66268505
3-[4-[[(2-Methyl-1-thiophen-2-ylpropyl)amino]methyl]triazol-1-yl]propan-1-ol
CID 66268740

Frequently Asked Questions

What is the IUPAC name of (1S,3S)-3-[(3-methyltriazol-4-yl)methylamino]-1-thiophen-2-ylbutan-1-ol?
The IUPAC name of (1S,3S)-3-[(3-methyltriazol-4-yl)methylamino]-1-thiophen-2-ylbutan-1-ol (CID 97329294) is (1S,3S)-3-[(3-methyltriazol-4-yl)methylamino]-1-thiophen-2-ylbutan-1-ol.
What is the SMILES notation for (1S,3S)-3-[(3-methyltriazol-4-yl)methylamino]-1-thiophen-2-ylbutan-1-ol?
The canonical SMILES for (1S,3S)-3-[(3-methyltriazol-4-yl)methylamino]-1-thiophen-2-ylbutan-1-ol is C[C@@H](C[C@H](O)c1cccs1)NCc1cnnn1C.
What is the InChIKey of (1S,3S)-3-[(3-methyltriazol-4-yl)methylamino]-1-thiophen-2-ylbutan-1-ol?
The InChIKey is GJPLLFMZTWDSRY-ONGXEEELSA-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/t9-,11-/m0/s1.
What are the key properties of (1S,3S)-3-[(3-methyltriazol-4-yl)methylamino]-1-thiophen-2-ylbutan-1-ol?
(1S,3S)-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 (1S,3S)-3-[(3-methyltriazol-4-yl)methylamino]-1-thiophen-2-ylbutan-1-ol is sourced from PubChem (CID 97329294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).