2-methylsulfonyl-1-(3-propyltriazol-4-yl)propan-1-ol

C9H17N3O3S — CID 115834136

IUPAC2-methylsulfonyl-1-(3-propyltriazol-4-yl)propan-1-ol
SMILESCCCn1nncc1C(O)C(C)S(C)(=O)=O
InChIInChI=1S/C9H17N3O3S/c1-4-5-12-8(6-10-11-12)9(13)7(2)16(3,14)15/h6-7,9,13H,4-5H2,1-3H3
InChIKeyPOFWGEBAFXFZNU-UHFFFAOYSA-N
MW247.32 g/mol
LogP0.15
Rot. Bonds5

About 2-methylsulfonyl-1-(3-propyltriazol-4-yl)propan-1-ol

2-methylsulfonyl-1-(3-propyltriazol-4-yl)propan-1-ol (PubChem CID 115834136) has the molecular formula C9H17N3O3S and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-methylsulfonyl-1-(3-propyltriazol-4-yl)propan-1-ol.

Molecular Properties

Compound Name2-methylsulfonyl-1-(3-propyltriazol-4-yl)propan-1-ol
PubChem CID115834136
Molecular FormulaC9H17N3O3S
Molecular Weight247.32 g/mol
Exact Mass247.10
IUPAC Name2-methylsulfonyl-1-(3-propyltriazol-4-yl)propan-1-ol
SMILESCCCn1nncc1C(O)C(C)S(C)(=O)=O
InChIInChI=1S/C9H17N3O3S/c1-4-5-12-8(6-10-11-12)9(13)7(2)16(3,14)15/h6-7,9,13H,4-5H2,1-3H3
InChIKeyPOFWGEBAFXFZNU-UHFFFAOYSA-N
XLogP0.15
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methylsulfonyl-N-propyl-1-(3-propyltriazol-4-yl)propan-1-amine
CID 105038563
2-methyl-1-(3-propyltriazol-4-yl)pentan-1-ol
CID 114684988
1-(3-propyltriazol-4-yl)ethanamine
CID 114687009
4-(3-propyltriazol-4-yl)pentan-2-ol
CID 114690551
2-ethoxy-1-(3-propyltriazol-4-yl)butan-1-ol
CID 114686781
2-methylsulfonyl-1-(3-phenyltriazol-4-yl)propan-1-ol
CID 115835918
2-methylsulfonyl-1-(1-propylpyrazol-4-yl)propan-1-ol
CID 114981633
(3,5-dimethylphenyl)-(3-propyltriazol-4-yl)methanol
CID 114684920
(4-methylphenyl)-(3-propyltriazol-4-yl)methanol
CID 114684818
2-methoxy-1-(3-propyltriazol-4-yl)ethanol
CID 114686354
diethyl 2-(3-propyltriazol-4-yl)propanedioate
CID 114690044
(3-propyltriazol-4-yl)-pyridazin-4-ylmethanol
CID 105126997

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-1-(3-propyltriazol-4-yl)propan-1-ol?
The IUPAC name of 2-methylsulfonyl-1-(3-propyltriazol-4-yl)propan-1-ol (CID 115834136) is 2-methylsulfonyl-1-(3-propyltriazol-4-yl)propan-1-ol.
What is the SMILES notation for 2-methylsulfonyl-1-(3-propyltriazol-4-yl)propan-1-ol?
The canonical SMILES for 2-methylsulfonyl-1-(3-propyltriazol-4-yl)propan-1-ol is CCCn1nncc1C(O)C(C)S(C)(=O)=O.
What is the InChIKey of 2-methylsulfonyl-1-(3-propyltriazol-4-yl)propan-1-ol?
The InChIKey is POFWGEBAFXFZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O3S/c1-4-5-12-8(6-10-11-12)9(13)7(2)16(3,14)15/h6-7,9,13H,4-5H2,1-3H3.
What are the key properties of 2-methylsulfonyl-1-(3-propyltriazol-4-yl)propan-1-ol?
2-methylsulfonyl-1-(3-propyltriazol-4-yl)propan-1-ol has a molecular weight of 247.32 g/mol, XLogP of 0.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-1-(3-propyltriazol-4-yl)propan-1-ol is sourced from PubChem (CID 115834136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).