3-[4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]triazol-1-yl]propan-1-ol

C12H20N6OS — CID 106260217

IUPAC3-[4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]triazol-1-yl]propan-1-ol
SMILESCC(C)Cc1nnc(NCc2cn(CCCO)nn2)s1
InChIInChI=1S/C12H20N6OS/c1-9(2)6-11-15-16-12(20-11)13-7-10-8-18(17-14-10)4-3-5-19/h8-9,19H,3-7H2,1-2H3,(H,13,16)
InChIKeyOJDAHWIQVGNGQX-UHFFFAOYSA-N
MW296.40 g/mol
LogP1.32
Rot. Bonds8

About 3-[4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]triazol-1-yl]propan-1-ol

3-[4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]triazol-1-yl]propan-1-ol (PubChem CID 106260217) has the molecular formula C12H20N6OS and a molecular weight of 296.40 g/mol. Its IUPAC name is 3-[4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]triazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]triazol-1-yl]propan-1-ol
PubChem CID106260217
Molecular FormulaC12H20N6OS
Molecular Weight296.40 g/mol
Exact Mass296.14
IUPAC Name3-[4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]triazol-1-yl]propan-1-ol
SMILESCC(C)Cc1nnc(NCc2cn(CCCO)nn2)s1
InChIInChI=1S/C12H20N6OS/c1-9(2)6-11-15-16-12(20-11)13-7-10-8-18(17-14-10)4-3-5-19/h8-9,19H,3-7H2,1-2H3,(H,13,16)
InChIKeyOJDAHWIQVGNGQX-UHFFFAOYSA-N
XLogP1.32
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]triazol-1-yl]propan-1-ol with MolForge

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Related Compounds

5-(2-methylpropyl)-N-[[1-(oxolan-3-ylmethyl)triazol-4-yl]methyl]-1,3,4-thiadiazol-2-amine
CID 167775777
3-[4-[(4-methylpentan-2-ylamino)methyl]triazol-1-yl]propan-1-ol
CID 66269304
2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]propan-1-ol
CID 66269866
3-[4-[[1-(5-methylthiophen-2-yl)ethylamino]methyl]triazol-1-yl]propan-1-ol
CID 66269133
3-[4-[(2,3,3-trimethylbutylamino)methyl]triazol-1-yl]propan-1-ol
CID 83143100
3-[4-[(4-butan-2-ylanilino)methyl]triazol-1-yl]propan-1-ol
CID 66269871
6-[4-[(tert-butylamino)methyl]triazol-1-yl]hexan-1-ol
CID 107707372
2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-2-methylpropan-1-ol
CID 66268917
N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 103934052
3-[4-[(4-tert-butylanilino)methyl]triazol-1-yl]propan-1-ol
CID 66269664
3-[4-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]triazol-1-yl]propan-1-ol
CID 81405616
6-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]pyridin-3-ol
CID 106260766

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]triazol-1-yl]propan-1-ol?
The IUPAC name of 3-[4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]triazol-1-yl]propan-1-ol (CID 106260217) is 3-[4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]triazol-1-yl]propan-1-ol.
What is the SMILES notation for 3-[4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]triazol-1-yl]propan-1-ol?
The canonical SMILES for 3-[4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]triazol-1-yl]propan-1-ol is CC(C)Cc1nnc(NCc2cn(CCCO)nn2)s1.
What is the InChIKey of 3-[4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]triazol-1-yl]propan-1-ol?
The InChIKey is OJDAHWIQVGNGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6OS/c1-9(2)6-11-15-16-12(20-11)13-7-10-8-18(17-14-10)4-3-5-19/h8-9,19H,3-7H2,1-2H3,(H,13,16).
What are the key properties of 3-[4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]triazol-1-yl]propan-1-ol?
3-[4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]triazol-1-yl]propan-1-ol has a molecular weight of 296.40 g/mol, XLogP of 1.32, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]triazol-1-yl]propan-1-ol is sourced from PubChem (CID 106260217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).