3-[[5-(2-aminobutyl)-2-pyridinyl]sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one

C14H21N5OS — CID 80639454

IUPAC3-[[5-(2-aminobutyl)-2-pyridinyl]sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(Sc2ccc(CC(N)CC)cn2)n[nH]c1=O
InChIInChI=1S/C14H21N5OS/c1-3-7-19-13(20)17-18-14(19)21-12-6-5-10(9-16-12)8-11(15)4-2/h5-6,9,11H,3-4,7-8,15H2,1-2H3,(H,17,20)
InChIKeyMWNRHJVUMVEWOK-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.81
Rot. Bonds7

About 3-[[5-(2-aminobutyl)-2-pyridinyl]sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one

3-[[5-(2-aminobutyl)-2-pyridinyl]sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 80639454) has the molecular formula C14H21N5OS and a molecular weight of 307.42 g/mol. Its IUPAC name is 3-[[5-(2-aminobutyl)-2-pyridinyl]sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[5-(2-aminobutyl)-2-pyridinyl]sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID80639454
Molecular FormulaC14H21N5OS
Molecular Weight307.42 g/mol
Exact Mass307.15
IUPAC Name3-[[5-(2-aminobutyl)-2-pyridinyl]sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(Sc2ccc(CC(N)CC)cn2)n[nH]c1=O
InChIInChI=1S/C14H21N5OS/c1-3-7-19-13(20)17-18-14(19)21-12-6-5-10(9-16-12)8-11(15)4-2/h5-6,9,11H,3-4,7-8,15H2,1-2H3,(H,17,20)
InChIKeyMWNRHJVUMVEWOK-UHFFFAOYSA-N
XLogP1.81
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-aminobutyl)-2-pyridinyl]sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[5-(2-aminobutyl)-2-pyridinyl]sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (CID 80639454) is 3-[[5-(2-aminobutyl)-2-pyridinyl]sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[5-(2-aminobutyl)-2-pyridinyl]sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[5-(2-aminobutyl)-2-pyridinyl]sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(Sc2ccc(CC(N)CC)cn2)n[nH]c1=O.
What is the InChIKey of 3-[[5-(2-aminobutyl)-2-pyridinyl]sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is MWNRHJVUMVEWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5OS/c1-3-7-19-13(20)17-18-14(19)21-12-6-5-10(9-16-12)8-11(15)4-2/h5-6,9,11H,3-4,7-8,15H2,1-2H3,(H,17,20).
What are the key properties of 3-[[5-(2-aminobutyl)-2-pyridinyl]sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
3-[[5-(2-aminobutyl)-2-pyridinyl]sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 307.42 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-aminobutyl)-2-pyridinyl]sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 80639454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).