3-[2-[(cyclopropylamino)methyl]phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one

C15H20N4OS — CID 63808090

IUPAC3-[2-[(cyclopropylamino)methyl]phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(Sc2ccccc2CNC2CC2)n[nH]c1=O
InChIInChI=1S/C15H20N4OS/c1-10(2)19-14(20)17-18-15(19)21-13-6-4-3-5-11(13)9-16-12-7-8-12/h3-6,10,12,16H,7-9H2,1-2H3,(H,17,20)
InChIKeyHOXIJNKXFVYCKB-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.56
Rot. Bonds6

About 3-[2-[(cyclopropylamino)methyl]phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one

3-[2-[(cyclopropylamino)methyl]phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 63808090) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is 3-[2-[(cyclopropylamino)methyl]phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-[(cyclopropylamino)methyl]phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID63808090
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC Name3-[2-[(cyclopropylamino)methyl]phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(Sc2ccccc2CNC2CC2)n[nH]c1=O
InChIInChI=1S/C15H20N4OS/c1-10(2)19-14(20)17-18-15(19)21-13-6-4-3-5-11(13)9-16-12-7-8-12/h3-6,10,12,16H,7-9H2,1-2H3,(H,17,20)
InChIKeyHOXIJNKXFVYCKB-UHFFFAOYSA-N
XLogP2.56
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(cyclopropylamino)methyl]phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-[(cyclopropylamino)methyl]phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 63808090) is 3-[2-[(cyclopropylamino)methyl]phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-[(cyclopropylamino)methyl]phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-[(cyclopropylamino)methyl]phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is CC(C)n1c(Sc2ccccc2CNC2CC2)n[nH]c1=O.
What is the InChIKey of 3-[2-[(cyclopropylamino)methyl]phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is HOXIJNKXFVYCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS/c1-10(2)19-14(20)17-18-15(19)21-13-6-4-3-5-11(13)9-16-12-7-8-12/h3-6,10,12,16H,7-9H2,1-2H3,(H,17,20).
What are the key properties of 3-[2-[(cyclopropylamino)methyl]phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-[2-[(cyclopropylamino)methyl]phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 304.42 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(cyclopropylamino)methyl]phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 63808090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).