CID 134787656

C13H17N5O2S — CID 134787656

IUPAC—
SMILESC[S+](=O)([O-])N1CCn2c(nnc2C(N)c2ccccc2)C1
InChIInChI=1S/C13H17N5O2S/c1-21(19,20)17-7-8-18-11(9-17)15-16-13(18)12(14)10-5-3-2-4-6-10/h2-6,12H,7-9,14H2,1H3
InChIKeyCOFJOULUTJIFEA-UHFFFAOYSA-N
MW307.38 g/mol
LogP0.32
Rot. Bonds3

About CID 134787656

CID 134787656 (PubChem CID 134787656) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol.

Molecular Properties

Compound NameCID 134787656
PubChem CID134787656
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC Name—
SMILESC[S+](=O)([O-])N1CCn2c(nnc2C(N)c2ccccc2)C1
InChIInChI=1S/C13H17N5O2S/c1-21(19,20)17-7-8-18-11(9-17)15-16-13(18)12(14)10-5-3-2-4-6-10/h2-6,12H,7-9,14H2,1H3
InChIKeyCOFJOULUTJIFEA-UHFFFAOYSA-N
XLogP0.32
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine
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3-phenyl-5H,6H,7H,8H-(1,2,4)triazolo(4,3-a)pyridin-6-amine
CID 75480397
1-[[3-Methyl-5-(3-methylphenyl)-1,2,4-triazol-1-yl]methyl]-4-methylsulfonylpiperazine
CID 53549998
N-[[7-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]methanesulfonamide
CID 97381573
[3-[amino(phenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-pyrrolidin-1-ylmethanone
CID 134787387
Sdccgsbi-0662969.P001
CID 134788603
2-(4-Benzyl-1,2,4-triazol-3-yl)-1-methylsulfonylpiperidine
CID 87052239
2-(4-benzyl-4H-1,2,4-triazol-3-yl)-1-(cyclopropylsulfonyl)piperidine
CID 87052240
[3-[amino(phenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-piperidin-1-ylmethanone
CID 134790002
CID 134794876
CID 134794876
3-Phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 34176360
N-[1-[7-[(2-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide
CID 45167083

Frequently Asked Questions

What is the IUPAC name of CID 134787656?
The IUPAC name of CID 134787656 (CID 134787656) is not available.
What is the SMILES notation for CID 134787656?
The canonical SMILES for CID 134787656 is C[S+](=O)([O-])N1CCn2c(nnc2C(N)c2ccccc2)C1.
What is the InChIKey of CID 134787656?
The InChIKey is COFJOULUTJIFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-21(19,20)17-7-8-18-11(9-17)15-16-13(18)12(14)10-5-3-2-4-6-10/h2-6,12H,7-9,14H2,1H3.
What are the key properties of CID 134787656?
CID 134787656 has a molecular weight of 307.38 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134787656 is sourced from PubChem (CID 134787656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).