3-[[methyl-[(5-propylthiophen-2-yl)methyl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one

C12H18N4OS — CID 154785357

IUPAC3-[[methyl-[(5-propylthiophen-2-yl)methyl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCCc1ccc(CN(C)Cc2n[nH]c(=O)[nH]2)s1
InChIInChI=1S/C12H18N4OS/c1-3-4-9-5-6-10(18-9)7-16(2)8-11-13-12(17)15-14-11/h5-6H,3-4,7-8H2,1-2H3,(H2,13,14,15,17)
InChIKeyUCSIWZVEZXWZPR-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.74
Rot. Bonds6

About 3-[[methyl-[(5-propylthiophen-2-yl)methyl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[[methyl-[(5-propylthiophen-2-yl)methyl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 154785357) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is 3-[[methyl-[(5-propylthiophen-2-yl)methyl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[methyl-[(5-propylthiophen-2-yl)methyl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID154785357
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Name3-[[methyl-[(5-propylthiophen-2-yl)methyl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCCc1ccc(CN(C)Cc2n[nH]c(=O)[nH]2)s1
InChIInChI=1S/C12H18N4OS/c1-3-4-9-5-6-10(18-9)7-16(2)8-11-13-12(17)15-14-11/h5-6H,3-4,7-8H2,1-2H3,(H2,13,14,15,17)
InChIKeyUCSIWZVEZXWZPR-UHFFFAOYSA-N
XLogP1.74
TPSA64.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-[(5-propylthiophen-2-yl)methyl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[methyl-[(5-propylthiophen-2-yl)methyl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 154785357) is 3-[[methyl-[(5-propylthiophen-2-yl)methyl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[methyl-[(5-propylthiophen-2-yl)methyl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[methyl-[(5-propylthiophen-2-yl)methyl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is CCCc1ccc(CN(C)Cc2n[nH]c(=O)[nH]2)s1.
What is the InChIKey of 3-[[methyl-[(5-propylthiophen-2-yl)methyl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is UCSIWZVEZXWZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS/c1-3-4-9-5-6-10(18-9)7-16(2)8-11-13-12(17)15-14-11/h5-6H,3-4,7-8H2,1-2H3,(H2,13,14,15,17).
What are the key properties of 3-[[methyl-[(5-propylthiophen-2-yl)methyl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[methyl-[(5-propylthiophen-2-yl)methyl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 266.37 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-[(5-propylthiophen-2-yl)methyl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 154785357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).