3-[4-[(cyclopropylamino)methyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

C14H16N4O2S — CID 107783315

IUPAC3-[4-[(cyclopropylamino)methyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1Sc1ccc(CNC2CC2)cc1
InChIInChI=1S/C14H16N4O2S/c1-18-14(16-12(19)13(20)17-18)21-11-6-2-9(3-7-11)8-15-10-4-5-10/h2-3,6-7,10,15H,4-5,8H2,1H3,(H,17,20)
InChIKeyUZGWSPUXPHHSOE-UHFFFAOYSA-N
MW304.38 g/mol
LogP0.87
Rot. Bonds5

About 3-[4-[(cyclopropylamino)methyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

3-[4-[(cyclopropylamino)methyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107783315) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 3-[4-[(cyclopropylamino)methyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-[4-[(cyclopropylamino)methyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107783315
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Name3-[4-[(cyclopropylamino)methyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1Sc1ccc(CNC2CC2)cc1
InChIInChI=1S/C14H16N4O2S/c1-18-14(16-12(19)13(20)17-18)21-11-6-2-9(3-7-11)8-15-10-4-5-10/h2-3,6-7,10,15H,4-5,8H2,1H3,(H,17,20)
InChIKeyUZGWSPUXPHHSOE-UHFFFAOYSA-N
XLogP0.87
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]cyclopropanamine
CID 63806091
3-[4-[(1S)-1-aminoethyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786128
N-[(4-phenylsulfanylphenyl)methyl]cyclopropanamine
CID 63805737
3-(3-aminophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785698
N-[[4-(4-bromophenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 55240005
N-[[4-(4-nitrophenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 63808521
3-[2-cyclohexyl-2-(methylamino)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107784445
4-methyl-3-[4-(methylaminomethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 63808271
3-[2-(ethylamino)cyclooctyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107784474
3-[(1R,2R)-2-hydroxycyclopentyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786248
3-[(5,6-diamino-2-pyridinyl)sulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785726
N-[[4-(2-methylpropylsulfanyl)phenyl]methyl]cyclopropanamine
CID 63807786

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(cyclopropylamino)methyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-[4-[(cyclopropylamino)methyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 107783315) is 3-[4-[(cyclopropylamino)methyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-[4-[(cyclopropylamino)methyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-[4-[(cyclopropylamino)methyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is Cn1[nH]c(=O)c(=O)nc1Sc1ccc(CNC2CC2)cc1.
What is the InChIKey of 3-[4-[(cyclopropylamino)methyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is UZGWSPUXPHHSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-18-14(16-12(19)13(20)17-18)21-11-6-2-9(3-7-11)8-15-10-4-5-10/h2-3,6-7,10,15H,4-5,8H2,1H3,(H,17,20).
What are the key properties of 3-[4-[(cyclopropylamino)methyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-[4-[(cyclopropylamino)methyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 304.38 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(cyclopropylamino)methyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107783315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).