3-(1-propan-2-yloxyethyl)-4-propyl-1H-1,2,4-triazol-5-one

C10H19N3O2 — CID 50971675

IUPAC3-(1-propan-2-yloxyethyl)-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(C(C)OC(C)C)n[nH]c1=O
InChIInChI=1S/C10H19N3O2/c1-5-6-13-9(11-12-10(13)14)8(4)15-7(2)3/h7-8H,5-6H2,1-4H3,(H,12,14)
InChIKeyMQTCVVBGLVBEOU-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.47
Rot. Bonds5

About 3-(1-propan-2-yloxyethyl)-4-propyl-1H-1,2,4-triazol-5-one

3-(1-propan-2-yloxyethyl)-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 50971675) has the molecular formula C10H19N3O2 and a molecular weight of 213.28 g/mol. Its IUPAC name is 3-(1-propan-2-yloxyethyl)-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(1-propan-2-yloxyethyl)-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID50971675
Molecular FormulaC10H19N3O2
Molecular Weight213.28 g/mol
Exact Mass213.15
IUPAC Name3-(1-propan-2-yloxyethyl)-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(C(C)OC(C)C)n[nH]c1=O
InChIInChI=1S/C10H19N3O2/c1-5-6-13-9(11-12-10(13)14)8(4)15-7(2)3/h7-8H,5-6H2,1-4H3,(H,12,14)
InChIKeyMQTCVVBGLVBEOU-UHFFFAOYSA-N
XLogP1.47
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-propan-2-yloxyethyl)-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(1-propan-2-yloxyethyl)-4-propyl-1H-1,2,4-triazol-5-one (CID 50971675) is 3-(1-propan-2-yloxyethyl)-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(1-propan-2-yloxyethyl)-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(1-propan-2-yloxyethyl)-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(C(C)OC(C)C)n[nH]c1=O.
What is the InChIKey of 3-(1-propan-2-yloxyethyl)-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is MQTCVVBGLVBEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O2/c1-5-6-13-9(11-12-10(13)14)8(4)15-7(2)3/h7-8H,5-6H2,1-4H3,(H,12,14).
What are the key properties of 3-(1-propan-2-yloxyethyl)-4-propyl-1H-1,2,4-triazol-5-one?
3-(1-propan-2-yloxyethyl)-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 213.28 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-propan-2-yloxyethyl)-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50971675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).