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

C11H14N4OS — CID 63808271

IUPAC4-methyl-3-[4-(methylaminomethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCNCc1ccc(Sc2n[nH]c(=O)n2C)cc1
InChIInChI=1S/C11H14N4OS/c1-12-7-8-3-5-9(6-4-8)17-11-14-13-10(16)15(11)2/h3-6,12H,7H2,1-2H3,(H,13,16)
InChIKeyHOMXPGJCNMOQII-UHFFFAOYSA-N
MW250.33 g/mol
LogP0.98
Rot. Bonds4

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

4-methyl-3-[4-(methylaminomethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 63808271) has the molecular formula C11H14N4OS and a molecular weight of 250.33 g/mol. Its IUPAC name is 4-methyl-3-[4-(methylaminomethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-methyl-3-[4-(methylaminomethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID63808271
Molecular FormulaC11H14N4OS
Molecular Weight250.33 g/mol
Exact Mass250.09
IUPAC Name4-methyl-3-[4-(methylaminomethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCNCc1ccc(Sc2n[nH]c(=O)n2C)cc1
InChIInChI=1S/C11H14N4OS/c1-12-7-8-3-5-9(6-4-8)17-11-14-13-10(16)15(11)2/h3-6,12H,7H2,1-2H3,(H,13,16)
InChIKeyHOMXPGJCNMOQII-UHFFFAOYSA-N
XLogP0.98
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-aminophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 62896021
4-methyl-3-[[3-methyl-5-(methylaminomethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one
CID 80651151
3-[4-[(1R)-1-hydroxypropyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 114066455
4-propan-2-yl-3-[4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 63808619
4-methyl-3-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 63807755
3-[4-(hydroxymethyl)phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 55240242
4-ethyl-3-[4-[1-(methylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 62883423
3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 55259435
3-[4-(aminomethyl)-2,6-difluorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 63808448
N-methyl-1-[4-(1,3-oxazol-2-ylsulfanyl)phenyl]methanamine
CID 106926421
3-[4-[(cyclopropylamino)methyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107783315
methyl 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 60645575

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[4-(methylaminomethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-methyl-3-[4-(methylaminomethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one (CID 63808271) is 4-methyl-3-[4-(methylaminomethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-methyl-3-[4-(methylaminomethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-methyl-3-[4-(methylaminomethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one is CNCc1ccc(Sc2n[nH]c(=O)n2C)cc1.
What is the InChIKey of 4-methyl-3-[4-(methylaminomethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is HOMXPGJCNMOQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4OS/c1-12-7-8-3-5-9(6-4-8)17-11-14-13-10(16)15(11)2/h3-6,12H,7H2,1-2H3,(H,13,16).
What are the key properties of 4-methyl-3-[4-(methylaminomethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
4-methyl-3-[4-(methylaminomethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 250.33 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[4-(methylaminomethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 63808271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).