1-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-3-(1-methoxypropan-2-yloxy)propan-2-ol

C13H26N4O3S — CID 106990966

IUPAC1-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-3-(1-methoxypropan-2-yloxy)propan-2-ol
SMILESCOCC(C)OCC(O)CSc1nnc(CN)n1C(C)C
InChIInChI=1S/C13H26N4O3S/c1-9(2)17-12(5-14)15-16-13(17)21-8-11(18)7-20-10(3)6-19-4/h9-11,18H,5-8,14H2,1-4H3
InChIKeyQKXCUQKYSDHIHU-UHFFFAOYSA-N
MW318.44 g/mol
LogP0.82
Rot. Bonds10

About 1-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-3-(1-methoxypropan-2-yloxy)propan-2-ol

1-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-3-(1-methoxypropan-2-yloxy)propan-2-ol (PubChem CID 106990966) has the molecular formula C13H26N4O3S and a molecular weight of 318.44 g/mol. Its IUPAC name is 1-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-3-(1-methoxypropan-2-yloxy)propan-2-ol.

Molecular Properties

Compound Name1-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-3-(1-methoxypropan-2-yloxy)propan-2-ol
PubChem CID106990966
Molecular FormulaC13H26N4O3S
Molecular Weight318.44 g/mol
Exact Mass318.17
IUPAC Name1-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-3-(1-methoxypropan-2-yloxy)propan-2-ol
SMILESCOCC(C)OCC(O)CSc1nnc(CN)n1C(C)C
InChIInChI=1S/C13H26N4O3S/c1-9(2)17-12(5-14)15-16-13(17)21-8-11(18)7-20-10(3)6-19-4/h9-11,18H,5-8,14H2,1-4H3
InChIKeyQKXCUQKYSDHIHU-UHFFFAOYSA-N
XLogP0.82
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-3-(1-methoxypropan-2-yloxy)propan-2-ol with MolForge

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Related Compounds

1-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106990963
1-[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanyl-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106993084
propan-2-yl 2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 63313477
2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 63313072
1-(1-methoxypropan-2-yloxy)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-2-ol
CID 106992487
4-ethyl-3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 106992457
[4-propan-2-yl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63313029
5-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol
CID 63313044
[5-[(4-ethylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 63313046
2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 63312991
2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)propanamide
CID 63313656
4-cyclopropyl-3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 106992459

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-3-(1-methoxypropan-2-yloxy)propan-2-ol?
The IUPAC name of 1-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-3-(1-methoxypropan-2-yloxy)propan-2-ol (CID 106990966) is 1-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-3-(1-methoxypropan-2-yloxy)propan-2-ol.
What is the SMILES notation for 1-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-3-(1-methoxypropan-2-yloxy)propan-2-ol?
The canonical SMILES for 1-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-3-(1-methoxypropan-2-yloxy)propan-2-ol is COCC(C)OCC(O)CSc1nnc(CN)n1C(C)C.
What is the InChIKey of 1-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-3-(1-methoxypropan-2-yloxy)propan-2-ol?
The InChIKey is QKXCUQKYSDHIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O3S/c1-9(2)17-12(5-14)15-16-13(17)21-8-11(18)7-20-10(3)6-19-4/h9-11,18H,5-8,14H2,1-4H3.
What are the key properties of 1-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-3-(1-methoxypropan-2-yloxy)propan-2-ol?
1-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-3-(1-methoxypropan-2-yloxy)propan-2-ol has a molecular weight of 318.44 g/mol, XLogP of 0.82, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-3-(1-methoxypropan-2-yloxy)propan-2-ol is sourced from PubChem (CID 106990966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).