2-(1-methyl-5-propyl-1,2,4-triazol-3-yl)pentane-1,3-diol

C11H21N3O2 — CID 141043465

IUPAC2-(1-methyl-5-propyl-1,2,4-triazol-3-yl)pentane-1,3-diol
SMILESCCCc1nc(C(CO)C(O)CC)nn1C
InChIInChI=1S/C11H21N3O2/c1-4-6-10-12-11(13-14(10)3)8(7-15)9(16)5-2/h8-9,15-16H,4-7H2,1-3H3
InChIKeyPMDDNCBHGGAWFK-UHFFFAOYSA-N
MW227.31 g/mol
LogP0.61
Rot. Bonds6

About 2-(1-methyl-5-propyl-1,2,4-triazol-3-yl)pentane-1,3-diol

2-(1-methyl-5-propyl-1,2,4-triazol-3-yl)pentane-1,3-diol (PubChem CID 141043465) has the molecular formula C11H21N3O2 and a molecular weight of 227.31 g/mol. Its IUPAC name is 2-(1-methyl-5-propyl-1,2,4-triazol-3-yl)pentane-1,3-diol.

Molecular Properties

Compound Name2-(1-methyl-5-propyl-1,2,4-triazol-3-yl)pentane-1,3-diol
PubChem CID141043465
Molecular FormulaC11H21N3O2
Molecular Weight227.31 g/mol
Exact Mass227.16
IUPAC Name2-(1-methyl-5-propyl-1,2,4-triazol-3-yl)pentane-1,3-diol
SMILESCCCc1nc(C(CO)C(O)CC)nn1C
InChIInChI=1S/C11H21N3O2/c1-4-6-10-12-11(13-14(10)3)8(7-15)9(16)5-2/h8-9,15-16H,4-7H2,1-3H3
InChIKeyPMDDNCBHGGAWFK-UHFFFAOYSA-N
XLogP0.61
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-5-propyl-1,2,4-triazol-3-yl)pentane-1,3-diol?
The IUPAC name of 2-(1-methyl-5-propyl-1,2,4-triazol-3-yl)pentane-1,3-diol (CID 141043465) is 2-(1-methyl-5-propyl-1,2,4-triazol-3-yl)pentane-1,3-diol.
What is the SMILES notation for 2-(1-methyl-5-propyl-1,2,4-triazol-3-yl)pentane-1,3-diol?
The canonical SMILES for 2-(1-methyl-5-propyl-1,2,4-triazol-3-yl)pentane-1,3-diol is CCCc1nc(C(CO)C(O)CC)nn1C.
What is the InChIKey of 2-(1-methyl-5-propyl-1,2,4-triazol-3-yl)pentane-1,3-diol?
The InChIKey is PMDDNCBHGGAWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2/c1-4-6-10-12-11(13-14(10)3)8(7-15)9(16)5-2/h8-9,15-16H,4-7H2,1-3H3.
What are the key properties of 2-(1-methyl-5-propyl-1,2,4-triazol-3-yl)pentane-1,3-diol?
2-(1-methyl-5-propyl-1,2,4-triazol-3-yl)pentane-1,3-diol has a molecular weight of 227.31 g/mol, XLogP of 0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-5-propyl-1,2,4-triazol-3-yl)pentane-1,3-diol is sourced from PubChem (CID 141043465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).