4-[4-methyl-5-[3-(3-methyl-4-propylpyrrolidin-1-yl)propylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one

C19H29N5OS — CID 126566080

IUPAC4-[4-methyl-5-[3-(3-methyl-4-propylpyrrolidin-1-yl)propylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one
SMILESCCCC1CN(CCCSc2nnc(-c3cc[nH]c(=O)c3)n2C)CC1C
InChIInChI=1S/C19H29N5OS/c1-4-6-16-13-24(12-14(16)2)9-5-10-26-19-22-21-18(23(19)3)15-7-8-20-17(25)11-15/h7-8,11,14,16H,4-6,9-10,12-13H2,1-3H3,(H,20,25)
InChIKeyLDNBESDEMVLYDC-UHFFFAOYSA-N
MW375.54 g/mol
LogP3.02
Rot. Bonds8

About 4-[4-methyl-5-[3-(3-methyl-4-propylpyrrolidin-1-yl)propylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one

4-[4-methyl-5-[3-(3-methyl-4-propylpyrrolidin-1-yl)propylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one (PubChem CID 126566080) has the molecular formula C19H29N5OS and a molecular weight of 375.54 g/mol. Its IUPAC name is 4-[4-methyl-5-[3-(3-methyl-4-propylpyrrolidin-1-yl)propylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[4-methyl-5-[3-(3-methyl-4-propylpyrrolidin-1-yl)propylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one
PubChem CID126566080
Molecular FormulaC19H29N5OS
Molecular Weight375.54 g/mol
Exact Mass375.21
IUPAC Name4-[4-methyl-5-[3-(3-methyl-4-propylpyrrolidin-1-yl)propylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one
SMILESCCCC1CN(CCCSc2nnc(-c3cc[nH]c(=O)c3)n2C)CC1C
InChIInChI=1S/C19H29N5OS/c1-4-6-16-13-24(12-14(16)2)9-5-10-26-19-22-21-18(23(19)3)15-7-8-20-17(25)11-15/h7-8,11,14,16H,4-6,9-10,12-13H2,1-3H3,(H,20,25)
InChIKeyLDNBESDEMVLYDC-UHFFFAOYSA-N
XLogP3.02
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-5-[3-(3-methyl-4-propylpyrrolidin-1-yl)propylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one?
The IUPAC name of 4-[4-methyl-5-[3-(3-methyl-4-propylpyrrolidin-1-yl)propylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one (CID 126566080) is 4-[4-methyl-5-[3-(3-methyl-4-propylpyrrolidin-1-yl)propylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one.
What is the SMILES notation for 4-[4-methyl-5-[3-(3-methyl-4-propylpyrrolidin-1-yl)propylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one?
The canonical SMILES for 4-[4-methyl-5-[3-(3-methyl-4-propylpyrrolidin-1-yl)propylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one is CCCC1CN(CCCSc2nnc(-c3cc[nH]c(=O)c3)n2C)CC1C.
What is the InChIKey of 4-[4-methyl-5-[3-(3-methyl-4-propylpyrrolidin-1-yl)propylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one?
The InChIKey is LDNBESDEMVLYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5OS/c1-4-6-16-13-24(12-14(16)2)9-5-10-26-19-22-21-18(23(19)3)15-7-8-20-17(25)11-15/h7-8,11,14,16H,4-6,9-10,12-13H2,1-3H3,(H,20,25).
What are the key properties of 4-[4-methyl-5-[3-(3-methyl-4-propylpyrrolidin-1-yl)propylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one?
4-[4-methyl-5-[3-(3-methyl-4-propylpyrrolidin-1-yl)propylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one has a molecular weight of 375.54 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-5-[3-(3-methyl-4-propylpyrrolidin-1-yl)propylsulfanyl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one is sourced from PubChem (CID 126566080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).